GIAO calculations of chemical shifts in ethene-1,1,2,2-tetrayltetramethylene tetrathiocyanate

Atalay, Yusuf; Avcı, Davut

dc.contributor.authors	Atalay, Y; Avci, D;
dc.date.accessioned	2020-01-20T08:01:56Z
dc.date.available	2020-01-20T08:01:56Z
dc.date.issued	2008
dc.identifier.citation	Atalay, Y; Avci, D; (2008). GIAO calculations of chemical shifts in ethene-1,1,2,2-tetrayltetramethylene tetrathiocyanate. SPECTROSCOPY LETTERS, 41, 121-116
dc.identifier.issn	0038-7010
dc.identifier.uri	https://hdl.handle.net/20.500.12619/31952
dc.identifier.uri	https://doi.org/10.1080/00387010701799720
dc.description.abstract	Geometric optimization and gauge including atomic orbital (GIAO). (1)H and (13)C NMR chemical shift calculations with Hartree-Fock (HF) method and density functional method (B3LYP), using the 6-31G(d) and 6-31 + G(d) basis sets, are proposed as a tool to be applied in the structural characterization of ethene-1,1,2,2-tetrayltetramethylene tetrathiocyanate, thus providing useful support in the interpretation of experimental NMR data. Parameters related to linear correlation plot of computed versus experimental 13C NMR chemical shifts in DMSO-d(6) are provided.
dc.language	English
dc.publisher	TAYLOR & FRANCIS INC
dc.subject	Spectroscopy
dc.title	GIAO calculations of chemical shifts in ethene-1,1,2,2-tetrayltetramethylene tetrathiocyanate
dc.type	Article
dc.identifier.volume	41
dc.identifier.startpage	116
dc.identifier.endpage	121
dc.contributor.department	Sakarya Üniversitesi/Fen-Edebiyat Fakültesi/Fizik Bölümü
dc.contributor.saüauthor	Atalay, Yusuf
dc.contributor.saüauthor	Avcı, Davut
dc.relation.journal	SPECTROSCOPY LETTERS
dc.identifier.wos	WOS:000257291100003
dc.identifier.doi	10.1080/00387010701799720
dc.contributor.author	Atalay, Yusuf
dc.contributor.author	Avcı, Davut