Premium
Theoretical Investigation of Difluoroboron Complex of Curcuminoid Derivatives with and without Phenyl Substituent (at Meso Position): Linear and Non‐Linear Optical Study
Author(s) -
Raikwar Manish M.,
Rhyman Lydia,
Ramasami Ponnadurai,
Sekar Nagaiyan
Publication year - 2018
Publication title -
chemistryselect
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.437
H-Index - 34
ISSN - 2365-6549
DOI - 10.1002/slct.201802231
Subject(s) - polarizability , substituent , basis set , density functional theory , excited state , chemistry , excitation , ground state , hybrid functional , polarizable continuum model , computational chemistry , curcumin , stereochemistry , molecule , atomic physics , physics , quantum mechanics , organic chemistry , biochemistry , solvation
Two difluoroboron curcumin analogs and their phenylated versions were studied for their photophysical and non‐linear optical properties based on comprehensive density functional theory approach. The ground state geometry optimization, vertical excitation, and the first excited state optimization were carried out using B3LYP and CAM−B3LYP functionals with 6–31G(d) basis set. The geometry of the difluoroboron curcumin analogs was found to remain planar in both the ground and excited states. The computed vertical excitation and emission values obtained with global hybrid functional are in good correlation with the observed values. The phenylated analogs show enhancement in the photophysical properties. The linear and non‐linear optical properties were computed using two global hybrids functionals (B3LYP and BHHLYP) and a range separated hybrid functional (CAM−B3LYP) with 6–31+G(d,p) basis set. The difluoroboron curcumin analogs without the phenyl substituent have larger polarizability and hyperpolarizabiliy parameters than the phenylated analogs. The polarizability and hyperpolarizabiliy were found to be comparable with the BHHLYP and CAM−B3LYP functionals.