Theoretical study of the cooperative effects between the triel bond and the pnicogen bond in BF3···NCXH2···Y (X = P, As, Sb; Y = H2O, NH3) complexes.
作者： Ming-Xiu Liu , Hong-Ying Zhuo , Qing-Zhong Li , Wen-Zuo Li , Jian-Bo Cheng
DOI: 10.1007/S00894-015-2882-Z
关键词: Electron 、 Crystallography 、 Ternary operation 、 Nanotechnology 、 Bond 、 Chemistry 、 Electrostatic interaction
摘要: The interplay between the triel bond and pnicogen in BF3···NCXH2···Y (X = P, As, Sb; Y H2O, NH3) complexes was studied theoretically. Both bonds exhibited cooperative effects, with shorter binding distances, larger interaction energies, greater electron densities found for ternary than corresponding binary ones. effects were probed by analyzing molecular electrostatic potentials, charge transfer, orbital interactions. results showed that enhancement of can mainly be attributed to interaction, while strengthening ascribed chiefly In addition, origins both deduced via energy decomposition.
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