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

研究成果: Article査読

25 被引用数 (Scopus)

抄録

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].

本文言語English
ページ(範囲)203-209
ページ数7
ジャーナルChemical Physics Letters
318
1-3
DOI
出版ステータスPublished - 2000 2 18
外部発表はい

ASJC Scopus subject areas

  • 物理学および天文学(全般)
  • 物理化学および理論化学

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