Manuscript Number : IJSRSET184304
Density Functional Theory Based Investigation of (2E)-1-(Anthracen-9-yl)-3-(3,4-Dichlorophenyl)Prop-2-En-1-One
Authors(1) :-R. K. Dongare
DFT/B3LYP method has been employed to study recently synthesized (2E)-1-(Anthracen-9-yl)-3-(3,4-dichlorophenyl)prop-2-en-1-one. In the present work, the calculated values, i.e. geometric parameters, mulliken charges, frontier orbital analysis, dipole moments and QSAR properties are reported.
R. K. Dongare
DFT, B3LYP, QSAR
Publication Details
Published in :
Volume 4 | Issue 3 | January-February 2018 Article Preview
Department of Chemistry, Ahmednagar College, Ahmednagar, Maharashtra, India
Date of Publication :
2018-01-22
License: This work is licensed under a Creative Commons Attribution 4.0 International License.
Page(s) :
10-13
Manuscript Number :
IJSRSET184304
Publisher : Technoscience Academy
Journal URL :
https://ijsrset.com/IJSRSET184304