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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
(Pergamon-Elsevıer Scıence Ltd, 2011)
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 ...