Record Details

Quantum chemical and third order nonlinear optical investigation of (E)-1-(1H-imidazol-1-yl)-3-(1H-indol-2-yl)prop-2-en-1-one

NOPR - NISCAIR Online Periodicals Repository

View Archive Info
 
 
Field Value
 
Title Quantum chemical and third order nonlinear optical investigation of (E)-1-(1H-imidazol-1-yl)-3-(1H-indol-2-yl)prop-2-en-1-one
 
Creator Arjunana, G
Karunathan, R
Muhamed, R Raj
Sathyanarayanamoorthi, V
 
Subject Quantum chemical
Spectroscopic
Nonlinear
HOMO-LUMO
NMR
 
Description 808-815
In this study, quantum chemical and spectroscopic techniques were used to investigate (E)-1-(1H-imidazol-1-yl) and (3-(1H-indol-2-yl))prop-2-en-1-one. Density functional theory simulations at the B3LYP/6-31++G(d,p) level of theory were performed to analyse the geometrical characteristics, NLO activity, and frontier molecular orbitals of synthesised substances. Frontier molecular orbitals (FMOs) analysis was done to determine the kinetic stability of the synthesised compound. The dipole moment and initial hyperpolarizabilities of the investigated compounds demonstrate their suitability as potential nonlinear optical materials. Moreover, molecular structure, vibrational assignments, 1H and 13C NMR chemical shift values were also taken and analysed for the titled compound.
 
Date 2023-08-16T13:00:15Z
2023-08-16T13:00:15Z
2023-08
 
Type Article
 
Identifier 2583-1321 (Online); 0019-5103 (Print)
http://nopr.niscpr.res.in/handle/123456789/62458
https://doi.org/10.56042/ijc.v62i8.198
 
Language en
 
Publisher NIScPR-CSIR, India
 
Source IJC Vol.62(08) [August 2023]