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Title: DFT calculations on spectroscopic and structural properties of a NLO chromophore

Abstract

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.

Authors:
; ; ;  [1]
  1. Sakarya University, Faculty of Arts and Sciences, Department of Physics, 54187, Sakarya (Turkey)
Publication Date:
OSTI Identifier:
22591000
Resource Type:
Journal Article
Journal Name:
AIP Conference Proceedings
Additional Journal Information:
Journal Volume: 1722; Journal 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); Journal ID: ISSN 0094-243X
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, 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

Citation Formats

Altürk, Sümeyye, Avci, Davut, Tamer, Ömer, and Atalay, Yusuf. DFT calculations on spectroscopic and structural properties of a NLO chromophore. United States: N. p., 2016. Web. doi:10.1063/1.4944219.
Altürk, Sümeyye, Avci, Davut, Tamer, Ömer, & Atalay, Yusuf. DFT calculations on spectroscopic and structural properties of a NLO chromophore. United States. doi:10.1063/1.4944219.
Altürk, Sümeyye, Avci, Davut, Tamer, Ömer, and Atalay, Yusuf. Fri . "DFT calculations on spectroscopic and structural properties of a NLO chromophore". United States. doi:10.1063/1.4944219.
@article{osti_22591000,
title = {DFT calculations on spectroscopic and structural properties of a NLO chromophore},
author = {Altürk, Sümeyye and Avci, Davut and Tamer, Ömer and Atalay, Yusuf},
abstractNote = {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.},
doi = {10.1063/1.4944219},
journal = {AIP Conference Proceedings},
issn = {0094-243X},
number = 1,
volume = 1722,
place = {United States},
year = {2016},
month = {3}
}