Triggering the proton transfer by H-bond network

被引：14

作者：

Macernis, M. ^{[1
]}

Kietis, B. P. ^{[2
]}

Sulskus, J. ^{[1
]}

Lin, S. H. ^{[3
]}

Hayashi, M. ^{[4
]}

Valkunas, L. ^{[1
,2
]}

机构：

[1] Vilnius State Univ, Fac Phys, Dept Theoret Phys, LT-01222 Vilnius, Lithuania

[2] Inst Phys, LT-02300 Vilnius, Lithuania

[3] Acad Sinica, Inst Atom & Mol Sci, Taipei 106, Taiwan

[4] Natl Taiwan Univ, Ctr Condensed Matter Sci, Taipei 106, Taiwan

来源：

CHEMICAL PHYSICS LETTERS | 2008年 / 466卷 / 4-6期

关键词：

D O I：

10.1016/j.cplett.2008.10.069

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Effects caused by external conditions on the inter-molecular proton transfer are considered. The quantum chemical calculations of the potential energies surface of the 2-(N-methyl-alpha-iminoethyl)-phenol molecule at presence of additional water or ethanol molecules are fulfilled. In vacuum the proton is predominantly localized at the oxygen atom, while the proton transfer to the nitrogen atom is substantially enhanced with the amount of water or ethanol molecules as a result of the hydrogen bond network. Additional external perturbation by the applied electric field does not make any substantial influence on the structural arrangement and the potential energy surface. (C) 2008 Elsevier B. V. All rights reserved.

引用

页码：223 / 226

页数：4

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