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A DFT/TD-DFT study of thiazolidinedione derivative in dimethylformamide: Cooperative roles of hydrogen bondings, electronic and vibrational spectra
- Source :
- Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy. 125:131-137
- Publication Year :
- 2014
- Publisher :
- Elsevier BV, 2014.
-
Abstract
- The time-dependent density functional theory (TDDFT) method has been applied to investigate the thiazolidinedione (TZD) derivative A and its hydrogen-bonded complexes with dimethylformamide (DMF) (A-DMF and A-2DMF). The calculation results showed that the excited-state hydrogen bondings of O-H⋯O=C and N-H⋯O=C are strengthened and weakened in the hydrogen-bonded trimer A-2DMF, and their cooperation effect caused a blue shift in the electronic spectrum of A-2DMF. This modulation mechanism of the hydrogen-bond strengthening and weakening and its role in influencing the spectroscopy property of the TZD derivative A in DMF have been analyzed and showed in details.
- Subjects :
- Models, Molecular
Hydrogen
Molecular Conformation
chemistry.chemical_element
Electrons
Trimer
Vibration
Analytical Chemistry
chemistry.chemical_compound
Computational chemistry
Spectroscopy
Instrumentation
Spectrum Analysis
Dimethylformamide
Hydrogen Bonding
Time-dependent density functional theory
Atomic and Molecular Physics, and Optics
Crystallography
chemistry
Excited state
Quantum Theory
Thiazolidinediones
Density functional theory
Derivative (chemistry)
Subjects
Details
- ISSN :
- 13861425
- Volume :
- 125
- Database :
- OpenAIRE
- Journal :
- Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy
- Accession number :
- edsair.doi.dedup.....01bc07fa945abd98d5dd5025f4d4855f