| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 1234442 | Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy | 2012 | 15 Pages |
Abstract
⺠Molecular structure was studied using HF and DFT/B3LYP methods. ⺠Conformational analysis were performed. ⺠Potential energy surfaces (PES) were shown. ⺠HOMO-LUMO energies were calculated. ⺠The thermodynamic properties have been calculated by the theoretical vibrational analysis.
Related Topics
Physical Sciences and Engineering
Chemistry
Analytical Chemistry
![Structure and vibrational spectra of 6-(4-fluorobenzoyl)-3-(2-(4-methylpiperazin-1-yl)-2-oxoethyl)benzo[d]thiazol-2(3H)-one molecule](/preview/png/1234442.png "First Page Preview: Structure and vibrational spectra of 6-(4-fluorobenzoyl)-3-(2-(4-methylpiperazin-1-yl)-2-oxoethyl)benzo[d]thiazol-2(3H)-one molecule")
Authors
Erol TaÅal, Mustafa Kumalar,