Bifurcated chalcogen bonds: A theoretical study on the structure, strength and bonding properties
作者： Mehdi D. Esrafili , Fariba Mohammadian-Sabet
DOI: 10.1016/J.CPLETT.2015.06.034
关键词:
摘要: Abstract We present a detailed DFT analysis on structure, interaction energy and nature of bifurcated chalcogen bonds formed between XCY molecule (X = O, S; Y = S, Se Te) 1,2-dihydroxybenzene or 1,2-dimethoxybenzene. The for these complexes varies in relatively narrow range, −1.96 −6.91 kcal/mol. In order to shed light the bonds, molecular electrostatic potential quantum theory atoms molecules analyses are performed. Cooperative effects two-center interactions also investigated.
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