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• W4376255172 abstract "The intermolecular complexes formed between imidazol-2-ylidene and its heavy-atom analogues C2H4N2X: (X = C, Si, Ge, Sn, Pb) and YH3F (Y = Si, Ge, Sn, Pb) have been optimized at the MP2/aug-cc-pVTZ level. C2H4N2X: have two electron-rich moieties, one of which is the lone pair on the X atom and the other is the 6π-electron system. Three types of binding modes (type-A, type-B and type-C) can be distinguished for C2H4N2X: according to the locations of YH3F. The type-A and type-B complexes can be located for C2H4N2C:···YH3F system, and the Eint values of the type-A complexes are much larger than those of the type-B complexes. The type-A, type-B and type-C complexes can be located for the other four systems, and the Eint values of these complexes go in the order type-B > type-C > type-A. The binding strength of the type-A complexes becomes weaker, and that of the type-B and type-C complexes becomes stronger with the increase of the X atomic number for C2H4N2X:···YH3F system, which can be clarified by the MEP maps of C2H4N2X:. The NBO, AIM and SAPT analysis was employed to explore the nature of the interactions in these complexes." @default.
• W4376255172 created "2023-05-13" @default.
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• W4376255172 date "2023-05-12" @default.
• W4376255172 modified "2023-10-16" @default.
• W4376255172 title "Intermolecular interactions involving the N-heterocyclic carbene and its heavier analogues C₂H₄N₂X: (X = C, Si, Ge, Sn, Pb) with YH₃F (Y = Si, Ge, Sn, Pb)" @default.
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• W4376255172 doi "https://doi.org/10.1080/00268976.2023.2211906" @default.
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