A theoretical study on 1-(thiophen-2-yl-methyl)-2-(thiophen-2-yl)-1H-benzimidazole

Atalay, Yusuf; Avcı, Davut; Başoğlu, Adil

dc.contributor.authors	Sekerci, M; Atalay, Y; Yakuphanoglu, F; Avci, D; Basoglu, A;
dc.date.accessioned	2020-01-20T08:02:54Z
dc.date.available	2020-01-20T08:02:54Z
dc.date.issued	2007
dc.identifier.citation	Sekerci, M; Atalay, Y; Yakuphanoglu, F; Avci, D; Basoglu, A; (2007). A theoretical study on 1-(thiophen-2-yl-methyl)-2-(thiophen-2-yl)-1H-benzimidazole. SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, 67, 508-503
dc.identifier.issn	1386-1425
dc.identifier.uri	https://hdl.handle.net/20.500.12619/32365
dc.identifier.uri	https://doi.org/10.1016/j.saa.2006.08.007
dc.description.abstract	The molecular geometry and vibrational frequencies of 1-(thiophen-2-yl-methyl)-2-(thiophen-2-yl)-1H-benzimidazole (C16H12N2S2) in the ground state has been calculated using the Hartree-Fock (HF) and density functional method (B3LYP) with 6-31G(d) basis set. The optimized geometric bond lengths and bond angles obtained by using HF and DFT (B3LYP) show the best agreement with the experimental data. Comparison of the observed fundamental vibrational frequencies of 1-(thiophen-2-yl-methyl)-2-(thiophen-2-yl)-1H-benzimidazole (C16H12N2S2) and calculated results by density functional B3LYP and Hartree-Fock methods indicate that B3LYP is superior to the scaled Hartree-Fock approach for molecular vibrational problems. (C) 2006 Elsevier B.V. All rights reserved.
dc.language	English
dc.publisher	PERGAMON-ELSEVIER SCIENCE LTD
dc.subject	Spectroscopy
dc.title	A theoretical study on 1-(thiophen-2-yl-methyl)-2-(thiophen-2-yl)-1H-benzimidazole
dc.type	Article
dc.identifier.volume	67
dc.identifier.startpage	503
dc.identifier.endpage	508
dc.contributor.department	Sakarya Üniversitesi/Fen-Edebiyat Fakültesi/Fizik Bölümü
dc.contributor.saüauthor	Atalay, Yusuf
dc.contributor.saüauthor	Avcı, Davut
dc.contributor.saüauthor	Başoğlu, Adil
dc.relation.journal	SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
dc.identifier.wos	WOS:000247060300032
dc.identifier.doi	10.1016/j.saa.2006.08.007
dc.contributor.author	Atalay, Yusuf
dc.contributor.author	Avcı, Davut
dc.contributor.author	Başoğlu, Adil