Synthesis and Characterization of N,N-Dimethyl Aminophenyl Schiff’s Base-Chalcone Hybrid by In-silico and In-vitro Studies | Chapter 8 | Current Research Progress in Physical Science Vol. 3

The two biological active scaffolds (chalcone and Schiff base) were combined in a single compound by the simple synthetic methodology. Nuclear Magnetic Resonance (NMR), Fourier Transform – Infra Red (FT-IR), Ultraviolet (UV)-visible spectroscopy, and mass spectrophotometer techniques were used to characterize the synthesised compound. The reactivity of these compounds was theoretically revealed using Density Functional Theory (DFT) calculations such as Frontier Molecular Orbital (FMO), Mullikan charge distribution and molecular electrostatic potential (MEP) mapping studies by the use of Density Functional Theory (DFT) calculations, such as Frontier Molecular Orbital (FMO), Mullikan charge distribution, and molecular electrostatic potential (MEP) mapping studies, was revealed the reactivity of these compounds theoretically. Furthermore, the enzymes such as 1PGG.pdb, 4COX.pdb, and 1HNY.pdb which cause inflammation and diabetes were also carried out by molecular docking studies. In addition to that in-vitro activity of the inflammation and diabetes was also executed and results were compared with standard drug molecules. Schiff base ligands and their metal complexes have a wide range of applications reported so far. These complete theoretical and experimental studies could provide more functional details of the compounds in the wide applications of biological studies.

 

Author(s) Details

 

Rajendran Nithyabalaji
Department of Physics, SRM Valliammai Engineering College, Kattankulathur, Kanchepuram Dt., Tamil Nadu, India.

 

Ramya Rajan M. P.
Department of Physics, SRM Valliammai Engineering College, Kattankulathur, Kanchepuram Dt., Tamil Nadu, India.

 

Rengarajan Kavitha
Department of Physics, Rajalakshmi Institute of Technology, Poonathamalee, Chennai, Tamil Nadu-6000124, India.

 

Please see the book here:- https://doi.org/10.9734/bpi/crpps/v3/2021

 

Effect of Hydrostatic Pressure on the Structural, Electronic and Magnetic Properties of Ga0.75Cr0.25P: First Principle Calculations | Chapter 6 | Current Research Progress in Physical Science Vol. 6

The doping of transition metal atoms in nonmagnetic semiconductor material results in the formation of Dilute Magnetic Semiconductors (DMS) that can be promising candidates for the spintronics industry. GaP belongs to the III-V semiconductor category and is a soft semiconductor in nature. In this paper, the investigation of the effect of hydrostatic pressure on the structural, electronic and magnetic properties of Ga_0.75Cr_0.25P ternary alloy in the Zinc-Blende (B3) phase at 0 GPa to 26 GPa pressure range has been done using the first principle calculations as implemented in Spanish Initiative for Electronic Simulations with Thousands of Atoms (SIESTA) code. The theoretical investigation of the electronic and magnetic properties of this compound represents that the compound is a half-metallic ferromagnet and shows 100% spin polarization at different values of pressure. It is found that the band gap increases with an increase in pressure as spin-polarized band structures experience changes with applied pressure. The calculated results show that the lattice constant and volume of the compound decrease along with an increase in induced local magnetic moments values on non-magnetic gallium and phosphorus atoms with applied pressure.  Due to the p-d hybridization of Cr-3d and P-3p states, there is an induction of local magnetic moments on the non-magnetic Ga and P atoms. The total magnetic moment of compounds remains the same, but the induced local magnetic moment value on non-magnetic Ga and P increases along with a decrease in Cr with applied pressure.

 

Author (s) Details

 

Kirandish Kaur
Guru Nanak College, Sri Muktsar Sahib (152026), India.

 

Suresh Sharma
DAV College, Abohar (152116), India.

 

Please see the book here:- https://doi.org/10.9734/bpi/crpps/v6/3105

Spectroscopic Analysis and Density Functional Theory Calculations of Mercaptobenzothiazole and Mercaptobenzimidazole Ligands and their Rhenium and Technetium Complexes | Chapter 3 | Chemical and Materials Sciences: Developments and Innovations Vol. 10

In this study, four complexes featuring the [ReO]³⁺ core by substituting precursors RO(citrate)₂⁻ and ReO(gluconate)₂⁻ were synthesized. The complex [ReO(MBT)₂OH] was obtained through the direct reduction of ReO₄⁻ using sodium borohydride as the reducing agent. Characterization of these complexes was conducted using UV-Vis and IR spectroscopy, elemental analysis, 1H and 13C NMR spectroscopy, thermogravimetric analysis (TGA), and density functional theory (DFT) calculations.

At the technetium tracer level, a 99mTcO-complex was synthesized using 99mTc-gluconate as a precursor. The radiochemical purity of the complex exceeded 95%, as measured by thin-layer chromatography. In vitro studies demonstrated that the complex exhibited good stability under physiological conditions, with a partition coefficient indicating its hydrophilic nature. Biodistribution studies in mice revealed significant heart accumulation, with uptake at 10.23±3.87% ID/g at 5 minutes and good retention at 6.86±1.21% ID/g at 60 minutes. One-hour post-injection, the heart/liver, heart/lung, and heart/blood radioactivity ratios were 0.71, 1.1, and 0.95, respectively. These findings suggest that the complex may be suitable for myocardial imaging.

 

Author (s) Details

 

Noura AlHokbany
Department of Chemistry, College of Science, King Saud University, Riyadh, Kingdom of Saudi Arabia

 

Ibrahim AlJammaz
Cyclotron and Radiopharmaceuticals Department, King Faisal Specialist Hospital and Research Center, Riyadh, Kingdom of Saudi Arabia.

 

Please see the book here:- https://doi.org/10.9734/bpi/cmsdi/v10/4042

Synthesis, X-ray Crystal Structure, Spectroscopic Characterization, DFT Studies, and Anti-COVID-19 Molecular Docking Investigation of 2-(2-Formylphenoxy) Acetamide | Chapter 8 | Recent Developments in Chemistry and Biochemistry Research Vol. 4

The context of this study was to analyze 2-(2-formylphenoxy) acetamide’s potential antiviral properties. The compound was synthesized using the slow evaporation solution growth technique. The structure was confirmed by X-ray diffraction analysis, revealing that it crystallizes in the monoclinic system with the centrosymmetric space group P2 1/n. Spectroscopic techniques were employed and supported by Density Functional Theory (DFT) calculations to investigate the optimized structure, stability, hardness, softness, Mulliken charge distribution, and molecular electrostatic potential (MEP). Molecular docking studies indicated a good binding affinity of the compound for the SARS-CoV-2 target protein 6NUS, with a binding affinity score of -6.73 kcal/mol. These findings suggest the potential of 2-(2-formylphenoxy) acetamide as an antiviral agent, providing a basis for further development in antiviral research.

 

Author (s) Details

Selvaraj Geetha
Department of Physics, Chevalier T. Thomas Elizabeth College for Women, Perambur, Chennai 600 011, Tamil Nadu, India and Department of Physics, S.D.N.B. Vaishnav College for Women, Chromepet, Chennai 600 044,Tamil Nadu, India.

Rajendran Sribalan
Biochemie Innovations Lab, Tindivanam-604001, Tamil Nadu, India.

 

Srinivasakannan LakshmiA
Department of Physics, S.D.N.B. Vaishnav College for Women, Chromepet, Chennai 600 044,Tamil Nadu, India.

 

Please see the book here:- https://doi.org/10.9734/bpi/rdcbr/v4/776

 

A DFT Study of Structural, Electronic and Electronstatic Properties of Substituted Piperidone Phenyl Hydrazines | Chapter 4 | Chemical and Materials Sciences - Developments and Innovations Vol. 1

 

The present study reports DFT calculations to study the molecular structure of 3ECl, 3MCl and 3,5-DMCl using Mulliken atomic population, molecular electrostatic potential, frontier molecular orbital, and non-linear optical property. Molecular docking is such type of a technique that gives a basic idea of the binding potency of a ligand with different selective proteins in a 3D arrangement. The quantum chemical calculations of organic compounds viz. (E)-1-(2,6-bis(4-chlorophenyl)-3-ethylpiperidine-4-ylidene)-2-phenyl-hydrazine (3ECl), (E)-1-(2,6-bis(4-chlorophenyl)-3-methylpiperidine-4-ylidene)-2-phenylhydrazine (3MCl) and (E)-1-(2,6-bis(4-chloro-phenyl)-3,5-dimethylpiperidine-4-ylidene)-2-phenylhydrazine (3,5-DMCl) have been performed by density functional theory (DFT) using B3LYP method with 6-311G (d,p) basis set. The electronic properties such as Frontier orbital and band gap energies have been calculated using DFT. To forecast the chemical stability and reactivity of the molecule, the global reactivity descriptor has been calculated. By mapping the molecular electrostatic potential (MEP) surface over optimal geometries and comparing these with MEP maps obtained over crystal structures, the chemical reactivity locations of compounds were predicted.  The charge distribution of molecules predict by using Mulliken atomic charges. The non-linear optical property was predicted and interpreted the dipole moment (µ), polarizability (α) and hyperpolarizability (β) by using density functional theory. By interpreting all these properties, it yields the information about the distribution of electrons within the molecule and helps to predict the stability, reactivity, insights of molecular geometries and symmetry, molecular interactions and so on.

 

Author(s)details:-

 

S. Pooja Shri
Department of Chemistry, Dr. N.G.P Arts and Science College, Coimbatore – 641048, Tamil Nadu, India.

 

S. Keerthana
Department of Chemistry, Dr. N.G.P Arts and Science College, Coimbatore – 641048, Tamil Nadu, India.

 

R. Ravikumar
Department of Chemistry, Dr. N.G.P Arts and Science College, Coimbatore – 641048, Tamil Nadu, India.

 

M. Dinesh Kumar
Department of Chemistry, Dr. N.G.P Arts and Science College, Coimbatore – 641048, Tamil Nadu, India.

 

Please See the book here :-  https://doi.org/10.9734/bpi/cmsdi/v1/8511E

Investigating the Novel Hydrogen-Bonded Charge Transfer Complex between Chloranilic Acid and 2-Amino-4, 6-Dimethylpyridine: Spectroscopic Characterization, Molecular Modeling and DFT/TD-DFT/PCM Calculations | Chapter 3 | Recent Developments in Chemistry and Biochemistry Research Vol. 1

Spectroscopic analysis, molecular modelling, and DFT/TD-DFT/PCM calculations of a novel hydrogen-bonded charge transfer complex formed by chloranilic acid and 2-amino-4, 6-dimethylpyridine. A charge transfer hydrogen-bonded complex between the electron donor (proton acceptor) 2-amino-4,6-dimethylpyridine and the electron acceptor (proton donor) chloranilic acid was synthesised and explored experimentally and theoretically. The stability constant showed high values, indicating that the produced compound was highly stable. The stoichiometric ratio for chloroform, ethanol, methanol, and acetonitrile was found to be 1:1. The solid compound was created and characterised using various spectroscopic techniques. FTIR, 1H, and 13C NMR experiments confirmed the presence of proton and charge transfers in the produced complex. In addition to experimental data, molecular modelling using density functional theory (DFT) was performed in gas, chloroform, and methanol phases to account for charge and hydrogen transfers. Overall, experimental and theoretical computations were consistent.

Author(s) Details:

Khairia M. Al-Ahmary,
Department of Chemistry, College of Science, University of Jeddah, Jeddah, Saudi Arabia.

Fatimah A. Alshehri,
Department of Chemistry, College of Science, University of Jeddah, Jeddah, Saudi Arabia and Department of Chemistry, Faculty of Science and Arts, University of Bisha, Alnamas, Saudi Arabia.

Faten M. Atlam,
Theoretical Applied Chemistry Unit (TACU), Chemistry Department, Faculty of Science, Tanta University, Tanta, Egypt.

Mohamed K. Awad,
Theoretical Applied Chemistry Unit (TACU), Chemistry Department, Faculty of Science, Tanta University, Tanta, Egypt.

Please see the link here: https://stm.bookpi.org/RDCBR-V1/article/view/13610

Electronic, Nonlinear Optical, Reactivity and Solubility Analysis of the Antimalarial Drug Dihydroartemisinin Functionalized on Carbon Nanotube: DFT Study | Chapter 3 | Advances and Challenges in Science and Technology Vol. 4

 The purpose of the current study search out enhance the intend distribution of the dihydroartemisinin (DHA) drug and model novel nanometric compounds for use in nanotechnologies by functionalizing DHA on the (5,5) single divider carbon nanotube (SWCNT, C60H20) promoting the 1,3-diploar cycloaddition (DC) reaction of azomethine ylide. To analyze the use of functionalized carbon nanotubes (fCNTs) as a nanovector for the engaged delivery of the antimalarial drug dihydroartemisinin, density working theory (DFT) estimates of the drug were performed in vapor phase and liquid. According to the geometric addition's findings, DHA's microscopic structure is unmoved by functionalization. Based on the findings of binding and solvation strengthes, two energetically fixed configurations were identified in 1st (fCNT1-2) and 2nd (2fCNT1-2) functionalization. For these fixed configurations, the energy break value goes from 1.52 eV for the (5,5) distinct wall clean CNT to 1.27 eV for the 1st functionalization and to 1.06 eV for the 2nd functionalization regardless of the considered publishing; which gives these nanostructures wonderful semiconductor properties. Global sensitivity descriptor results disclose that the functionalized CNT has significantly improved reactivity bankrupt conditions what the functionalization of DHA has decreased establishment while increasing responsiveness to stimuli. Thus, the fundamental gap (Ef) in vapor phase decreases from 3.65 eV for mother of jesus CNT to 3.30 eV for fCNT2 and to 3.02 eV for 2fCNT2. On the contrary, in water Ef goes from 1.20 eV for the virgin CNT to 0.95 eV for fCNT2 and to 0.74 eV for 2fCNT2; professed an improvement in the responsiveness to stimuli of the investigated fCNTs as nanovectors for targeted transfer of DHA drug. Finally, the results of this study display that these nanostructures could still have favorable NLO traits, making them conceivably useful fabrics for NLO applications.

Author(s) Details:

D. Fouejio,
Materials Science Laboratory, Department of Physics, Faculty of Sciences, University of Yaoundé I, P.O. Box 812, Yaoundé, Cameroon.

Y. Tadjouteu Assatse,
Materials Science Laboratory, Department of Physics, Faculty of Sciences, University of Yaoundé I, P.O. Box 812, Yaoundé, Cameroon.

R. A. Yossa Kamsi,
Materials Science Laboratory, Department of Physics, Faculty of Sciences, University of Yaoundé I, P.O. Box 812, Yaoundé, Cameroon.

G. W. Ejuh,
Department of General and Scientific Studies, University of Dschang, IUT-FV Bandjoun, P.O. Box 134, Bandjoun, Cameroon and Department of Electrical and Electronic Engineering, National Higher Polytechnic Institute, University of Bamenda, P.O. Box 39, Bambili, Cameroon.

J. M. B. Ndjaka,
Materials Science Laboratory, Department of Physics, Faculty of Sciences, University of Yaoundé I, P.O. Box 812, Yaoundé, Cameroon.

Please see the link here: https://stm.bookpi.org/ACST-V4/article/view/12095

Molecular Docking Study of 3-Amino-4-(Boc-Amino) Pyridine | Chapter 2 | Current Topics and Emerging Issues in Chemical Science Vol. 1

 In our former work (Indian J Phys., 93(9):1113-1122 (2019)), utilizing Density Functional Theory (DFT), some essential features of 3-Amino-4-(Boc-amino) pyridine (Henceforth referred to as the resolved molecule) were investigated, containing its molecular arithmetic, electronic properties, vibrational repetitions, and nonlinear optical accomplishment. In this study, the molecular docking study is likewise carried out to investigate protein-ligand interplays between the analyzed fragment and the target protein amyotrophic sideways sclerosis. The findings shows that the lowest separation energy for the analyzed molecule is -5.25 Kcal/mol. By contingent upon docking results, the analyzed particle could be an productive drug candidate for amyotrophic lateral sclerosis.

Author(s) Details:

Hatice Vural,
Faculty of Engineering, University of Amasya, 05189, Amasya, Türkiye.

Telhat Özdogan,
Faculty of Education, University of Amasya, 05189, Amasya, Türkiye.

Metin Orbay,
Faculty of Education, University of Amasya, 05189, Amasya, Türkiye.

Please see the link here: https://stm.bookpi.org/CTEICS-V1/article/view/11128

In-silco and in-vitro Biological Evaluations and Experimental Spectroscopic Characterization of Isoniazid-benzoic Acid Drug Complexes | Chapter 6 | Novel Aspects on Chemistry and Biochemistry Vol. 4

 This research is proposed at developing two new computerized axial tomography scanner complexes that may enhance a better antidiabetic and anti-angering agent for dispassionate testing. The formation of salts from isoniazid and benzoic acid/anesthetic compounds functioning as person who has faith in something and donor fragments, new organic charge-transfer molecules were combined. By using a miscellaneous instrumental methods, such as UV-visible, FT-IR, powder XRD, and NMR spectroscopic orders, the synthesised charge transfer complexes were characterised and structurally confirmed.  Chemicals are examined utilizing molecular docking studies accompanying several protein types, containing 1HNY.pdb, 1PGG.pdb, and 4-COX.pdb. Molecular electrostatic potential mapping and Mulliken charge classification techniques have been used to equate docking results. Results show that two together complexes IAC and IBC have nearly the same binding constant advantage with 1HNY.pdb. Besides, IBC has a more binding perpetual than the IAC with angering proteins (1PGG.pdb and 4-COX.pdb). The chemical potential and electrophilic index determined by the boundary molecular orbitals utilizing the DFT approach account for the composites' reactivity. These findings signify that IBC has a higher power affinity than IAC, as designated by its higher electrophilic index. The complex IAC concede possibility have nine sets of peaks in protons and it has obtained seven happen thespectrum. Two singlet peaks at 10.6 and 10.0 ppm have appeared that correspond to the amine protons of the isoniazid unit. This is more reflected in the in-vitro organic studies, which shows IAC bearing better activity in anti-diabetic studies inasmuch as IBC has better activity in antagonistic-inflammatory studies. The carboxyl group shows larger negative value due to unoriginal electron withdrawing type. Interestingly, carbon that is directly connected to the pyridine nitrogen in punching competition hasa more negative worth. This is due to greater electron withdrawing nature of the nitrogen that pulls energized matter towards itself.

Author(s) Details:

Kavitha Rengarajan,

Vel Tech Multi Tech Dr. Rangarajan Dr. Sakunthala Engineering College, Avadi High Rd, Vel Nagar, Chennai, Tamil Nadu-600062, India.

Rajendren Nithya Balaji,

Department of Physics, SRM Valliammai Engineering College, Chengalpattu-603203, India.

Ramya Rajan Meethale Pallolathil,

Department of Physics, SRM Valliammai Engineering College, Chengalpattu-603203, India.

Please see the link here: https://stm.bookpi.org/NACB-V4/article/view/11257

A Challenge for Uridine Derivatives as Inhibitors against SARS-COV-2 Main Protease | Chapter 2 | New Advances in Medicine and Medical Science Vol. 4

 This study is met on the identification of uridine descendants with the aim of assisting the identification of specific drugs for the situation of COVID-19. Nucleoside derivatives very contribute to drug and clinical fields as curative agents. Various dispassionate trials are currently ongoing to identify distinguishing drugs for the treatment of novel all-encompassing threat viruses. The main protease of SARS-CoV-2 is a important target for the design and amplification of antiviral drugs. In this analysis, we optimized a nucleoside, uridine, and few of its acylated descendants (2-14) by employing bulk functional hypothesis (DFT) at the B3LYP/3-21G level of theory. In the following analysis, the charge allocation, polarizability, and thermodynamic properties in the way that free energy, heat volume, and entropy of reduced compounds were investigated to decide how certain groups (aliphatic and perfumed) influence drug properties. All descendants were found expected thermodynamically more stable than the person ligand uridine, with few being more chemically reactive than others. To examine drug interactions accompanying receptor proteins, molecular mooring methods are ultimate suitable tools. The blind mooring method engages a search throughout all surface of the protein molecule for binding sites. Then, microscopic docking was acted against the SARS-CoV-2 main protease (PDB: 6Y84 and 6LU7) to investigate the binding mode(s) and binding affinities of the picked uridine derivatives. In the study, thirteen uridine derivatives accompanying different aliphatic and scented chains (2–14) were designed, and a quantity chemical study was performed to decide their thermochemical properties. Most of the compounds intentional here take care of bind near the important catalytic residues, HIS41, and CYS145 of the main protease and were surrounded by added active site residues, in the way that GLY143, MET49, MET165, HIS163, PRO168, GLU166, GLN189, and SER144. Significant binding affinities (-6.0 to -7.8 kcal/mol) for 6LU7 and (-5.9 to -7.7 kcal/mol) for 6Y84 were found, that revealed the effectiveness of inhibition of uridine products against SARS-CoV-2 Mpro. It was resolved that most of the selected uridine descendants show promising endeavors and could be used to design active antiviral drugs against SARS-CoV-2. Finally, all the modified uridine products were analyzed in silico for ADMET and drug-like characteristics. Overall, the present study might be questioning and helpful for the incident of novel uridine-based potential inhibitors against SARS-CoV-2 Mpro.

Author(s) Details:

Sarkar M. A. Kawsar,
Department of Chemistry, Faculty of Science, Laboratory of Carbohydrate and Nucleoside Chemistry (LCNC), University of Chittagong, Chittagong-4331, Bangladesh.

Please see the link here: https://stm.bookpi.org/NAMMS-V4/article/view/10705

Synthesis, Crystal Structure, and DFT Calculations, of N1,N1 -diethyl-N4 -[(quinolin-2-yl) methylidene] benzene-1,4- diamine | Chapter 1 | Progress in Chemical Science Research Vol. 6

 The title compound N1, N1 -diethyl-N4 -(quinolin-2-ylmethylene)benzene-1,4-diamine (DQMBD) was combined apiece abridgment of the N1, N1 -diethyl-p-phenylenediamine and 2-quinolinecarboxaldehyde. The dihedral angle middle from two points the planes of the quinoline and phenylenediamine rings in the DQMBD is 178.9(3). In the clear, particles are affiliated by C—Hπ interplays, developing in a chain that offers on the way to the a-axle. The title compound was advanced by bulk working hypothesis (DFT) at the B3LYP/6-311++G (d,p) strength level and distinguished accompanying the exploratory dossier. The LUMO- HOMO strength breach is establish expected 3.3080 eV.

Author(s) Details:

Asif Jamal,
PG Department of Chemistry, Langat Singh College (A Constituent Unit of B.R.A. Bihar University) Muzaffarpur, Bihar-842001, India.

Md. Serajul Haque Faizi,
PG Department of Chemistry, Langat Singh College (A Constituent Unit of B.R.A. Bihar University) Muzaffarpur, Bihar-842001, India.

Navedul Haque,
Department of Chemistry, B.R.A. Bihar University, Muzaffarpur, Bihar-842001, India.

Please see the link here: https://stm.bookpi.org/PCSR-V6/article/view/9598

Spectroscopic and DFT Studies of Distinct Anilines for Electronic and Optical Properties | Chapter 12 | New Trends in Physical Science Research Vol.5

 CNDO, MINDO, and PCILO were utilised in significant examinations of anilines to report biological activities such as oxidation, polymerization, arylation, alkylation, protonation, and conformation for photophysical and electrochemical characteristics. Using the electron density technique, these interactions allow great scope for assessing physical, chemical, and electrooptical characteristics. Experimental research such as FTIR and FT Raman, as well as computational studies with GaussView4.1 software employing B3LYP–basis set 6-311++(d,p) for electrooptical characteristics, are used to ascribe the family of anilines-aniline (AN), p-chloroaniline (CAN), and p-nitroaniline (NAN). The wave numbers are in the prescribed range relating to functional group and fingerprint areas, according to the interpretation of experimental FTIR and FT Raman spectra. The intensity of the wave numbers in Raman spectra is found to be lower than in infrared spectra. The molecular editor Avogadro is used to depict molecular structures for molecular properties. Computational evaluations are carried out for ideal architectures to verify that estimated infrared and Raman spectra match experimental spectra. Charge transfer interactions influence the dipole moment, EHomo, ELumo, energy gap, electrophilicity index, polarisation, and first order hyperpolarizability. With a lower energy gap, high polarizability, and first order Hyperpolarizability, NAN has a stronger propensity in charge transfer interactions, enabling for the formation of advanced optical materials and devices.

Author(s) Details:

Ch. Ravi Shankar Kumar,
Department of Physics, School of Science, GITAM University, Visakhapatnam - 530045, India.

Please see the link here: https://stm.bookpi.org/NTPSR-V5/article/view/7168

Determining Effects of Ga and As Atom on the Optical Properties of Silicene: DFT Studies | Chapter 8 | Recent Trends in Chemical and Material Sciences Vol. 3

 These researches are looking at the effects of Ga and As dopants on the optical characteristics of silicene. Silicene, a silicon analogue of graphene, is projected to perform better in the electronics market than graphene, which is still dominated by silicon. Its qualities must be controllable in order for it to broaden its applicability. Doping or applying external electric fields and stress can be used to produce qualities. Silicon, like carbon, is a member of the periodic table's group IV. In silicene, Ga (group III elements) and As (group V elements) can act as dopant donors or acceptors. As a result, in order to examine the influence of Ga atoms and Al atoms on the optical characteristics of silicon dioxide, Density Functional Theory (DFT) calculations were carried out using a generic gradient technique. Refraction, reflection, and absorption are among the optical qualities investigated. Ga doping, As doping, and Ga-As codoping all diminish the value of the linear optical characteristics, according to the findings. The ability to manipulate and exploit its optical properties has aided in the development of electrical and spintronic materials based on silicene.

Author (S) Details

Mauludi Ariesto Pamungkas

Lab Pemodelan dan Simulasi, Jurusan Fisika, Universitas Brawijaya, Indonesia.

Dessy Anggraeni Setyowati

Lab Pemodelan dan Simulasi, Jurusan Fisika, Universitas Brawijaya, Indonesia.

Abdurrouf .

Lab Pemodelan dan Simulasi, Jurusan Fisika, Universitas Brawijaya, Indonesia.

Muhammad Nurhuda

Lab Pemodelan dan Simulasi, Jurusan Fisika, Universitas Brawijaya, Indonesia

View Book :- https://stm.bookpi.org/RTCAMS-V3/article/view/4131

Studies of Optical and Phonon Properties of Wurtzite Gallium Nitride: First-principle Calculations | Chapter 3 | Advanced Aspects of Engineering Research Vol. 15

 Using the plane-wave pseudopotential approach inside density functional theory, we investigated the optical properties of wurtzite (WZ) GaN semiconductor such as refractive index n(), absorption coefficient (), and dielectric constant (DFT). The optical phonon modes were also estimated at 0 GPa using the Cambridge Serial Total Energy Package (CASTEP) software's phonon computation. The computed values of all of the aforementioned factors are compared to existing experimental values and those provided by different workers. They've come to a reasonable understanding.

Author (S) Details

Dr. Bhanu P. Singh
Lakshmi Narain College of Technology, Bhopal, India.

View Book :- https://stm.bookpi.org/AAER-V15/article/view/1739

A Recent Study on the Synthesis and DFT Collaborated Experimental Characterization of Some Pyrazolone Functionalized Dioxovanadium(V) Schiff Base Complexes | Chapter 4 | Current Perspectives on Chemical Sciences Vol. 10

 The goal of this paper is to synthesise and characterise dioxovanadium(V) complexes of semicarbazone ONO-donor ligands, LH [where LH = N-(4'-benzoylidene-3'-methyl-1'-phenyl-2'-pyrazolin-5'-one)-semicarbazone (bmphp-semH), N-(4'-butylidene-3'-methyl By oxidising bis(acetylacetonato) oxovanadium(IV) complexes of the above ligands with ambient oxygen (bubbling air) for 2-3 days, they were generated from ethanol-methanol mixed solvent (1/10) solutions of bis(acetylacetonato) oxovanadium(IV) complexes of the aforementioned ligands. Physiochemical analyses, such as percentages of different elements, magnetic susceptibility, conductance, FT-IR, UV-Visible, and mass spectrometry, were used to corroborate the composition and formulas of complexes. At the convergence of DFT and experimental formulation interface, one of the typical complexes, cis-[VO2(bmphp-sem)(H2O)], was examined. To approximate geometry optimization, charge distribution, and molecular orbital descriptions, typical B3LYP/LANL2DZ combinations were employed. Absolute electronegativity (X_abs) and absolute hardness (η) are two global reactivity parameters that have been used. Overall, the compounds had a cis-octahedral structure, according to the research.

Author (s) Details

R. C. Maurya
Coordination, Bioinorganic and Computational Chemistry Laboratory, Department of P. G. Studies and Research in Chemistry & Pharmacy, R. D. University, Jabalpur-482001, India.

J. M. Mir
Coordination, Bioinorganic and Computational Chemistry Laboratory, Department of P. G. Studies and Research in Chemistry & Pharmacy, R. D. University, Jabalpur-482001, India and Department of Chemistry, Islamic university of Science and Technology, Awantipora-192301, India.

P. K. Vishwakarma
Coordination, Bioinorganic and Computational Chemistry Laboratory, Department of P. G. Studies and Research in Chemistry & Pharmacy, R. D. University, Jabalpur-482001, India.

View Book :- https://stm.bookpi.org/CPCS-V10/article/view/1225