首页|Strong cr-hole triel-bond between C5H5Tr (Tr--B, Al, Ga) and N-base (N-base--NCH, NH3, NC-): Cooperativity and solvation effects

Strong cr-hole triel-bond between C5H5Tr (Tr--B, Al, Ga) and N-base (N-base--NCH, NH3, NC-): Cooperativity and solvation effects

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  • NSTL
  • Elsevier
The cr-hole triel-bonded and cation-pi interactions are constructed in binary C5H5Tr center dot center dot center dot N-base and ternary Li+center dot center dot center dot C5H5Tr center dot center dot center dot N-base complexes (Tr--B, Al, Ga and N-base--NCH, NH3, NC-). A positive region of electrostatic potential appears near the triel (Tr--B, Al, Ga) atom in the plane of the aromatic ring after replacing the CH group of benzene by a triel atom. Using MP2/aug-cc-pVTZ method, the solvation effect and cooperativity effect were investigated by MEP, ELF, AIM and SAPT analysis. The results indicate that the cooperative effects between cr-hole triel-bonded and cation-pi interactions in Li+center dot center dot center dot C5H5Tr center dot center dot center dot N-base complexes are positive and will be weakened in water environment.

Noncovalent InteractionsTriel bondMolecular structureCooperativity effectSolvation effectAB-INITIO CALCULATIONSCATION-PI INTERACTIONSCENTER-DOT-NHALOGEN BONDELECTRONIC-STRUCTUREHYDROGEN-BONDSSIGMA-HOLEBORABENZENEADDUCTSHYBRIDIZATION

Wang, Xiaoting、Li, Bin、Wang, Hui、Song, Qi、Ni, Yuxiang、Wang, Hongyan

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Southwest Jiaotong Univ

2022

10.1016/j.cplett.2022.139377

Chemical Physics Letters

Chemical Physics Letters

EISCI
ISSN：0009-2614
年,卷(期)：2022.791
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