Substitution tuned electronic absorption, charge transfer and non-linear optical properties of some D–A type 2,4,6-trisubstituted-1,3,5-triazines: a DFT study

We have investigated theoretically a series of donor–acceptor (D–A) type star-shaped triazine derivatives by employing density functional theory using 6-311G(d,p) basis set to understand the effect of variable substitution (on triazine core with substituents having diverse electron releasing or with...

Full description

Saved in:
Bibliographic Details
Published in:Bulletin of materials science 2020-12, Vol.43 (1), p.80, Article 80
Main Authors: Vidya, V M, Prabhakar, Chetti
Format: Article
Language:English
Subjects:
Charge transfer
Chemistry and Materials Science
Density functional theory
Donors (electronic)
Electrons
Engineering
Geometry
Materials Science
Optical properties
Organic light emitting diodes
Substitutes
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:We have investigated theoretically a series of donor–acceptor (D–A) type star-shaped triazine derivatives by employing density functional theory using 6-311G(d,p) basis set to understand the effect of variable substitution (on triazine core with substituents having diverse electron releasing or withdrawing capabilities) on their linear and non-linear optical properties (first hyperpolarizabilities). The investigation of influence of various electron donors/acceptors on the charge transfer characteristics of triazine molecules under study was also conducted. Present computational study reveals that the substitution of strong electron donors and greater charge delocalization enhance the first hyperpolarizability of the molecules.
ISSN:0250-4707
0973-7669
DOI:10.1007/s12034-020-2046-3