Spectroscopic and quantum chemical calculation study on 2-ethoxythiazole molecule

Avcı, Davut; Bulent Dede; Semiha Bahceli; Dondu Varkal

dc.contributor.authors	Avci, D; Dede, B; Bahceli, S; Varkal, D;
dc.date.accessioned	2020-01-20T08:02:31Z
dc.date.available	2020-01-20T08:02:31Z
dc.date.issued	2017
dc.identifier.citation	Avci, D; Dede, B; Bahceli, S; Varkal, D; (2017). Spectroscopic and quantum chemical calculation study on 2-ethoxythiazole molecule. JOURNAL OF MOLECULAR STRUCTURE, 1138, 117-110
dc.identifier.issn	0022-2860
dc.identifier.uri	https://hdl.handle.net/20.500.12619/32254
dc.identifier.uri	https://doi.org/10.1016/j.molstruc.2017.03.001
dc.description.abstract	In this study, the 2-ethoxythiazole molecule (C5H7NSO) which is a member of the five-membered heterocyles with one nitrogen atom group has been investigated by using the experimental UV-vis (in three different solvents) and FT-IR spectral results as well as some magnetic properties. Furthermore, the calculated molecular geometric parameters, vibrational wavenumbers, HOMO-LUMO energies, H-1 and C-13 NMR chemical shift values and natural bond orbitals (NBO) of the title molecule have been calculated at the B3LYP and HSEH1PBE levels of theory with the 6-311++G(d,p) basis set. The spectral results obtained from the quantum chemical calculations are in good agreement with the experimental results. (C) 2017 Elsevier B.V. All rights reserved.
dc.language	English
dc.publisher	ELSEVIER SCIENCE BV
dc.subject	Chemistry
dc.title	Spectroscopic and quantum chemical calculation study on 2-ethoxythiazole molecule
dc.type	Article
dc.identifier.volume	1138
dc.identifier.startpage	110
dc.identifier.endpage	117
dc.contributor.department	Sakarya Üniversitesi/Fen-Edebiyat Fakültesi/Fizik Bölümü
dc.contributor.saüauthor	Avcı, Davut
dc.relation.journal	JOURNAL OF MOLECULAR STRUCTURE
dc.identifier.wos	WOS:000399517500015
dc.identifier.doi	10.1016/j.molstruc.2017.03.001
dc.identifier.eissn	1872-8014
dc.contributor.author	Avcı, Davut
dc.contributor.author	Bulent Dede
dc.contributor.author	Semiha Bahceli
dc.contributor.author	Dondu Varkal