SMALL NON-COVALENT DIMERS WITH COMPETING HYDROGEN BONDED & HALOGEN BONDED MOTIFS
Gregory Tschumper
Abstract:The MP2 and CCSD(T) methods have been used in conjunction with large correlation consistent basis sets to characterize simple dimers in which halogen-bonded configurations can be energetically competitive with the hydrogen-bonded structures [1,2]. In the case of dimers formed between HCN and a diatomic hydrogen halide molecule (HX where X = Cl, Br or I), the linear halogen-bonded arrangement (HCN• • • XH) is a local minimum with an electronic energy that gets closer to that of the corresponding linear hydrogen… Show more
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