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
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