Investigation of global reactivity descriptors of some perillaldehyde derivatives in different solvents by DFT method

The global reactivity descriptors of some perillaldehyde derivatives in the different solvents have been investigated by the Time-Dependent Density Functional Theory (TD-DFT/B3LYP) method with 6-311G(d,p) basis set and CPCM solvation model. The obtained results have been compared to get knowledge ab...

Full description

Saved in:

Bibliographic Details
Published in:	Indian journal of chemical technology Vol. 26; no. 3; p. 235
Main Authors:	Eryilmaz, Serpil, Gul, Melek, İnkaya, Ersin
Format:	Journal Article
Language:	English
Published:	New Delhi Publications and Information Directorate, Council on Scientific and Industrial Research 01-05-2019
Subjects:	Density functional theory Derivatives Molecular structure Polarity Reactivity Solvation Solvent effect Solvents Time dependence
Online Access:	Get full text
Tags:	Add Tag No Tags, Be the first to tag this record!

Description
Summary:	The global reactivity descriptors of some perillaldehyde derivatives in the different solvents have been investigated by the Time-Dependent Density Functional Theory (TD-DFT/B3LYP) method with 6-311G(d,p) basis set and CPCM solvation model. The obtained results have been compared to get knowledge about the solvent effect on the reactivity properties of the compounds. It has been determined that the reactivity parameters exchange depending on the solvent polarity and molecular structure.
ISSN:	0971-457X 0975-0991