Conformational stability, the spectroscopic (FT-IR and UV), first order hyperpolarizability, NBO analysis, HOMO and LUMO analysis of 6,8-diphenylimidazo[1,2-alpha]pyrazine molecule by ab initio HF and density functional methods

dc.contributor.author	Sidir, Isa
dc.contributor.author	Sidir, Yadigar Gulseven
dc.contributor.author	Kayagil, Ismail
dc.date.accessioned	2021-12-16T09:08:32Z
dc.date.available	2021-12-16T09:08:32Z
dc.date.issued	2011
dc.identifier.issn	1386-1425
dc.identifier.uri	https://doi.org/10.1016/j.saa.2011.06.021
dc.identifier.uri	http://dspace.beu.edu.tr:8080/xmlui/handle/20.500.12643/10749
dc.description.abstract	The conformational analysis of 6,8-diphenylimidazo[1,2-alpha]pyrazine molecule (abbreviated as 68DIP) was performed by using B3LYP/6-31G(d) level of theory to find the most stable form. Two staggered stable conformers were observed on the torsional potent
dc.language.iso	English
dc.publisher	Pergamon-Elsevıer Scıence Ltd
dc.source	Spectrochımıca Acta Part A-Molecular And Bıomolecular Spectroscopy
dc.title	Conformational stability, the spectroscopic (FT-IR and UV), first order hyperpolarizability, NBO analysis, HOMO and LUMO analysis of 6,8-diphenylimidazo[1,2-alpha]pyrazine molecule by ab initio HF and density functional methods
dc.type	Article
dc.identifier.issue	1
dc.identifier.startpage	339
dc.identifier.endpage	352
dc.identifier.doi	10.1016/j.saa.2011.06.021
dc.identifier.wos	WOS:000296675000049
dc.identifier.volume	81

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