DFT calculations on spectroscopic and structural properties of a NLO chromophore
- Sakarya University, Faculty of Arts and Sciences, Department of Physics, 54187, Sakarya (Turkey)
The molecular geometry optimization, vibrational frequencies and gauge including atomic orbital (GIAO) {sup 1}H and {sup 13}C NMR chemical shift values of 2-(1′-(4’’’-Methoxyphenyl)-5′-(thien-2″-yl)pyrrol-2′-yl)-1,3-benzothiazole as potential nonlinear optical (NLO) material were calculated using density functional theory (DFT) HSEh1PBE method with 6–311G(d,p) basis set. The best of our knowledge, this study have not been reported to date. Additionally, a detailed vibrational study was performed on the basis of potential energy distribution (PED) using VEDA program. It is noteworthy that NMR chemical shifts are quite useful for understanding the relationship between the molecular structure and electronic properties of molecules. The computed IR and NMR spectra were used to determine the types of the experimental bands observed. Predicted values of structural and spectroscopic parameters of the chromophore were compared with each other so as to display the effects of the different substituents on the spectroscopic and structural properties. Obtained data showed that there is an agreement between the predicted and experimental data.
- OSTI ID:
- 22591000
- Journal Information:
- AIP Conference Proceedings, Vol. 1722, Issue 1; Conference: BPU-9: 9. international physics conference of the Balkan Physical Union, Istanbul (Turkey), 24-27 Aug 2015; Other Information: (c) 2016 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA); ISSN 0094-243X
- Country of Publication:
- United States
- Language:
- English
Similar Records
A theoretical study on 3-(4-methoxyphenyl)-1-(pyridin-2-Yl) prop-2-en-1-one
Structural, Spectroscopic, Antimicrobial Activity and DFT Studies on 4-Methyl-N-(4-methylphenylsulfonyl)-N-phenylbenzenesulfonamide
Related Subjects
ORGANIC
PHYSICAL AND ANALYTICAL CHEMISTRY
71 CLASSICAL AND QUANTUM MECHANICS
GENERAL PHYSICS
BENZOTHIAZOLES
CARBON 13
CHEMICAL SHIFT
COMPARATIVE EVALUATIONS
DENSITY FUNCTIONAL METHOD
ENERGY SPECTRA
HYDROGEN 1
INFRARED SPECTRA
MOLECULAR STRUCTURE
MOLECULES
NMR SPECTRA
NONLINEAR OPTICS
NUCLEAR MAGNETIC RESONANCE
OPTIMIZATION
POTENTIAL ENERGY
PYRROLES
VIBRATIONAL STATES