@Article{crph49,
AUTHOR = {Shukla, Alok and Tiwari, Rajendra Prasad and Singh, Prem Kumar},
TITLE = {DFT-Based Study of Physical, Chemical and Electronic Behavior of Liquid Crystals of Azoxybenzene Group: p-azoxyanisole, p-azoxyphenetole, ethyl-p-azoxybenzoate, ethyl-p-azoxycinnamate and n-octyl-p-azoxycinnamate},
JOURNAL = {Current Research in Public Health},
VOLUME = {1},
YEAR = {2021},
NUMBER = {1},
PAGES = {18-28},
URL = {/10.31586/ojc-1-1-310.31586/ojc/1/1/3},
ISSN = {2831-5162},
DOI = {10.31586/ojc.2021.010103},
ABSTRACT = {The present work describes the geometry and electronic structures of liquid crystals of azoxybenzene group and their reactivity with respect to molecular properties: total energy, ionization potential, electron affinity, HOMO energy, LUMO energy, electronegativity, hardness and dipole moment. Literature shows that mesomorphism depends particularly on the nature of terminal groups and their linkages with parent molecule. And thus, substitution of terminal groups can help to fine tune the liquid crystal behavior and also their applications. In this work the effect of four terminal groups of same and diverse nature has been studied. For the study, the molecular modeling and geometry optimization of the compounds have been performed on workspace program of CAChe Pro 5.04 software of Fujitsu using DFT method.},
}

%0 Journal Article
%A Shukla, Alok
%A Tiwari, Rajendra Prasad
%A Singh, Prem Kumar
%D 2021
%J Current Research in Public Health

%@ 2831-5162
%V 1
%N 1
%P 18-28

%T DFT-Based Study of Physical, Chemical and Electronic Behavior of Liquid Crystals of Azoxybenzene Group: p-azoxyanisole, p-azoxyphenetole, ethyl-p-azoxybenzoate, ethyl-p-azoxycinnamate and n-octyl-p-azoxycinnamate
%M doi:10.31586/ojc.2021.010103
%U /10.31586/ojc-1-1-310.31586/ojc/1/1/3

TY  - JOUR
AU  - Shukla, Alok
AU  - Tiwari, Rajendra Prasad
AU  - Singh, Prem Kumar
TI  - DFT-Based Study of Physical, Chemical and Electronic Behavior of Liquid Crystals of Azoxybenzene Group: p-azoxyanisole, p-azoxyphenetole, ethyl-p-azoxybenzoate, ethyl-p-azoxycinnamate and n-octyl-p-azoxycinnamate
T2  - Current Research in Public Health
PY  - 2021
VL  - 1
IS  - 1
SN  - 2831-5162
SP  - 18
EP  - 28
UR  - /10.31586/ojc-1-1-310.31586/ojc/1/1/3
AB  - The present work describes the geometry and electronic structures of liquid crystals of azoxybenzene group and their reactivity with respect to molecular properties: total energy, ionization potential, electron affinity, HOMO energy, LUMO energy, electronegativity, hardness and dipole moment. Literature shows that mesomorphism depends particularly on the nature of terminal groups and their linkages with parent molecule. And thus, substitution of terminal groups can help to fine tune the liquid crystal behavior and also their applications. In this work the effect of four terminal groups of same and diverse nature has been studied. For the study, the molecular modeling and geometry optimization of the compounds have been performed on workspace program of CAChe Pro 5.04 software of Fujitsu using DFT method.
DO  - DFT-Based Study of Physical, Chemical and Electronic Behavior of Liquid Crystals of Azoxybenzene Group: p-azoxyanisole, p-azoxyphenetole, ethyl-p-azoxybenzoate, ethyl-p-azoxycinnamate and n-octyl-p-azoxycinnamate
TI  - 10.31586/ojc.2021.010103
ER  -