Quantum Chemical Computations of an Efficient Push-Pull NLO Chromophore 3-[4-Nitrophenyl Azo]- 9H- Carbazole-9-Ethanol

Electric-optic (EO) materials are being explored for applications ranging from fiber and satellite telecommunications, optical gyroscopes, to photonic detection of radar etc. Dipolar push-pull Organic chromophores that exhibit extended π-conjugation, in particular, show enhanced second order NLO pro...

Full description

Saved in:
Bibliographic Details
Published in:IOP conference series. Materials Science and Engineering 2022-01, Vol.1219 (1), p.12023
Main Authors: Balaji, N., Kannan, M.R., Sheeba Sherlin, Y., Vijayakumar, T.
Format: Article
Language:English
Citations: Items that this one cites
Online Access:Get full text
Tags: Add Tag
No Tags, Be the first to tag this record!
Description
Summary:Electric-optic (EO) materials are being explored for applications ranging from fiber and satellite telecommunications, optical gyroscopes, to photonic detection of radar etc. Dipolar push-pull Organic chromophores that exhibit extended π-conjugation, in particular, show enhanced second order NLO properties. The present investigation reports the quantum chemical computations of the high efficiency push-pull NLO molecule 3-[(4-Nitrophenyl Azo)] - 9H-Carbazole-9-Ethanol (NPACE). The organic push-pull molecule is optimized in gaseous and in various solvent condition using Exchange correlation function (B3LYP/MP2). Molecular electrostatic potential, thermal properties and NBO analysis have also been performed in detail. The effective electron cloud moment in the molecule is mainly governed by the physical process termed intramolecular Charge Transfer (ICT).
ISSN:1757-8981
1757-899X
DOI:10.1088/1757-899X/1219/1/012023