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The intermolecular complexes formed between imidazol-2-ylidene and its heavy-atom analogues C 2 H 4 N 2 X: (X = C, Si, Ge, Sn, Pb) and YH 3 F (Y = Si, Ge, Sn, Pb) have been optimized at the MP2/aug-cc-pVTZ level. C 2 H 4 N 2 X: 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 C 2 H 4 N 2 X: according to the locations of YH 3 F. The type-A and type-B complexes can be located for C2H4N2C:···YH 3 F 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 &gt; type-C &gt; 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 C 2 H 4 N 2 X:···YH 3 F system, which can be clarified by the MEP maps of C 2 H 4 N 2 X:. The NBO, AIM and SAPT analysis was employed to explore the nature of the interactions in these complexes.

molecular physics

Intermolecular interactions involving the N-heterocyclic carbene and its heavier analogues C 2 H 4 N 2 X: (X = C, Si, Ge, Sn, Pb) with YH 3 F (Y = Si, Ge, Sn, Pb)