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Substituent Effects on the Binding Energies of Benzyl Alcohol-H2O Clusters: Ab initio Study
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  • Substituent Effects on the Binding Energies of Benzyl Alcohol-H2O Clusters: Ab initio Study
  • Substituent Effects on the Binding Energies of Benzyl Alcohol-H2O Clusters: Ab initio Study
저자명
Ahn. Doo-Sik,Lee. Sung-Yul
간행물명
Bulletin of the Korean Chemical Society
권/호정보
2002년|23권 2호|pp.262-266 (5 pages)
발행정보
대한화학회
파일정보
정기간행물|ENG|
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이 논문은 한국과학기술정보연구원과 논문 연계를 통해 무료로 제공되는 원문입니다.
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기타언어초록

Computations are presented for the ortho- and para-substituted benzyl alcohol-$H_2O$ clusters. A variety of conformers are predicted, and their relative energies are compared. Binding energies of the clusters are computed, and detailed analysis is presented on the effects of substitution on the strength of the hydrogen bond in the clusters. F- and $NH_2-$ substituted clusters are studied to analyze the effects of electron-withdrawing and electron-pushing groups. In para-substituted clusters, the inductive effects are dominant, affecting the binding energies in opposite way depending on whether the hydroxyl group is proton-donating or -accepting. For ortho-substituted clusters, more direct involvement of the substituting group and the resulting geometry change of the hydrogen bond should be invoked to elucidate complicated pattern of the binding energy of the clusters.