First principles study of nonlinear optical, electronic properties and absorption spectra of some anti-HIV drugs: a comparative approach

This study examines electro-optical, nonlinear optical (NLO) and electronic properties, global reactivity descriptors and UV–vis spectra of ten anti-HIV drugs both in gas and water mediums using density functional theory (DFT) based B3LYP/6-311+G(d,p) and ωB97XD/6-311+G(d,p) procedures. TD-DFT techn...

Full description

Saved in:
Bibliographic Details
Published in:Optical and quantum electronics 2023-12, Vol.55 (14), Article 1236
Main Authors: Kumar, Shiv, Tiwari, Gargi, Chauhan, Madan Singh, Sharma, Dipendra
Format: Article
Language:English
Subjects:
Absorption spectra
Characterization and Evaluation of Materials
Computer Communication Networks
Density functional theory
Drugs
Electrical Engineering
First principles
Lasers
Nonlinear optics
Optical Devices
Optical properties
Optics
Photonics
Physics
Physics and Astronomy
Citations: Items that this one cites
Items that cite this one
Online Access:Get full text
Tags: Add Tag
No Tags, Be the first to tag this record!
Description
Summary:This study examines electro-optical, nonlinear optical (NLO) and electronic properties, global reactivity descriptors and UV–vis spectra of ten anti-HIV drugs both in gas and water mediums using density functional theory (DFT) based B3LYP/6-311+G(d,p) and ωB97XD/6-311+G(d,p) procedures. TD-DFT technique with the two functionals has been used to compute the absorption spectra of these drugs in both the mediums. A comparative analysis of the outcomes has been presented in order to predict better NLO, electronic properties and chemical descriptors of these drugs. It is found that, these parameters are strengthened in water medium. Further, certain anti-HIV drug molecules possess NLO characteristics making them potentially useful materials for NLO applications.
ISSN:0306-8919
1572-817X
DOI:10.1007/s11082-023-05497-y