Interactions of benzene with pyridinium cations: Analysis by high level ab initio calculations

DOI

Bibliographic Information

Other Title
  • ピリジニウムとベンゼンの相互作用:高精度 ab initio 分子軌道法による解析

Abstract

Geometries and interaction energies of benzene complexes with pyridine, pyridinium, N-methylpyridinium were studied by ab initio molecular orbital calculations. Estimated CCSD(T) interaction energies of the complexes at the basis set limit were -3.04, -14.77 and -9.36 kcal/mol, respectively. The interactions in the pyridinium and N-methylpyridinium complexes should be categorized into a cation/pi interaction, because the electrostatic and induction interactions greatly contribute to the attraction. On the other hand, the interaction in the pyridine complex is a pi/pi interaction. The dispersion interaction is mainly responsible for the attraction in the benzene-pyridine complex. Short-range interactions including charge-transfer interactions are not important for the attraction in the three complexes.

Journal

Keywords

Details 詳細情報について

  • CRID
    1390282680531141120
  • NII Article ID
    130004646306
  • DOI
    10.11494/kisoyuki.37.0.69.0
  • Text Lang
    ja
  • Data Source
    • JaLC
    • CiNii Articles
  • Abstract License Flag
    Disallowed

Report a problem

Back to top