A DFT/TD-DFT study of thiazolidinedione derivative in dimethylformamide: Cooperative roles of hydrogen bondings, electronic and vibrational spectra.

Authors :: Wang, Dandan
Lü, Rui
Yuan, Minghu
Fu, Aiping
Chu, Tianshu
Source :: Spectrochimica Acta Part A: Molecular & Biomolecular Spectroscopy. May2014, Vol. 125, p131-137. 7p.
Publication Year :: 2014
Abstract: Highlights: [•] A DFT/TD-DFT investigation on cooperation effect of hydrogen bonding dynamics. [•] The thiazolidinedione derivative A and its hydrogen-bonded complexes in DMF. [•] The strengthening trend of the hydrogen bonding O H⋯O C. [•] The weakening trend of the hydrogen bonding N H⋯O C. [•] The cooperation effect caused a blue shift of 6nm in the electronic spectrum. [Copyright &y& Elsevier]

Subjects :: *DENSITY functional theory
*THIAZOLIDINEDIONES
*DIMETHYLFORMAMIDE
*HYDROGEN bonding
*ELECTRONIC spectra
*VIBRATIONAL spectra

Language :: English
ISSN :: 13861425
Volume :: 125
Database :: Academic Search Index
Journal :: Spectrochimica Acta Part A: Molecular & Biomolecular Spectroscopy
Publication Type :: Academic Journal
Accession number :: 95227409
Full Text :: https://doi.org/10.1016/j.saa.2014.01.094

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