Importance of secondary electrostatic interactions in hydrogen-bonding complexes: An investigation using the self-consistent charge and configuration method for subsystems

Tadafumi Uchimaru, Jacek Korchowiec, Seiji Tsuzuki, Kazunari Matsumura, Shun Ichi Kawahara

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We have examined the energy components of hydrogen-bonding interactions by using self-consistent charge and configuration method for subsystems (SCCCMS) and charge sensitivity parameters. Our procedure indicated that the main source of the stabilization for hydrogen-bonding association was the electrostatic contribution. The secondary electrostatic and polarization interactions due to polar functional groups located closely to the hydrogen-bonding sites were shown to significantly alter the magnitude of hydrogen-bonding stabilization. This finding supports Jorgensen and co-workers' interpretation toward the hydrogen-bonding energies [e.g., W.L. Jorgensen, D.L. Severance, J. Am. Chem. Soc. 113 (1991) 209].

Original languageEnglish
Pages (from-to)203-209
Number of pages7
JournalChemical Physics Letters
Issue number1-3
Publication statusPublished - 2000 Feb 18


ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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