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

DFT Computational Insights into Structural, Dielectric and Spectroscopic parameters of 2-((3,4-dichlorophenyl imino)methyl)-4 Bromophenol-A Concise Experimental Approach | Chapter 8 | Current Topics and Emerging Issues in Materials Sciences Vol. 2

 The vibrational ranges and molecular structure of 2-((3, 4-dichloro phenylimino)methyl)-4 bromophenol (DCCP)  is examined through density working method (DFT) by using 6-31++G (d, p)  as action set in B3LYP method. The advanced stable makeup vibration frequencies were written at the same level of theory. DCCP vibrational allocations have happened made based on the potential strength distribution (PED). The exploratory fundamental frequencies of DCCP molecule are stubbornness with the stimulated results that gave good result for examining molecular vibration. The thought HOMO and LUMO energies demonstrate charge transport inside the molecule and too the stability of the compound. Natural bond orbital (NBO) reasoning was used to calculate intramolecular charge transfer. The molecular electrostatic potential (MEP) print depicts the synthetic structure active domains. Furthermore, dielectric variables such as microwave dielectric nonstop, optical frequency, changeless dielectric constant, and entertainment time have been persistent. According to the findings, the heterointeraction is caused by hydrogen sticking between the C=N of the DCCP particle and the –OH group of alcohol molecules.

Author(s) Details:

T. Beena,
Department of Physics, SRM Institute of Science and Technology, Ramapuram Campus, Chennai- 600089, Tamil Nadu, India.

L. Sudha,
Department of Physics, SRM Institute of Science and Technology, Ramapuram Campus, Chennai- 600089, Tamil Nadu, India.

A. Nataraj,
Department of Physics, SRM Institute of Science and Technology, Ramapuram Campus, Chennai- 600089, Tamil Nadu, India.

G. Mariappan,
Department of Physics, The Gandhigram Rural Institute-Deemed to be University, Gandhigram, Dindigul-624302, Tamilnadu, India.

Please see the link here: https://stm.bookpi.org/CTEIMS-V2/article/view/11488