The geometrical isotope effect of C-H••• O type hydrogen bonds revealed by multi-component molecular orbital calculation

被引：45

作者：

Udagawa, T

Ishimoto, T

Tokiwa, H

Tachikawa, M

Nagashima, U

机构：

[1] Natl Inst Adv Ind Sci & Technol, Grid Technol Res Ctr, Tsukuba, Ibaraki 3058561, Japan

[2] Yokohama City Univ, Grad Sch Sci, Quantum Chem Div, Kanazawa Ku, Yokohama, Kanagawa 2360027, Japan

[3] Rikkyo Univ, Fac Sci, Dept Chem, Toshima Ku, Tokyo 1718501, Japan

来源：

CHEMICAL PHYSICS LETTERS | 2004年 / 389卷 / 4-6期

关键词：

D O I：

10.1016/j.cplett.2004.03.091

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：

The geometrical isotope effect of C-(HO)-O-... type hydrogen bonds was analyzed using the HF/6-31++G** level of multi-component molecular orbital calculations, which take into account the quantum effect of the proton/deuteron. The results of calculation show that the bond lengths of hydrogen-bonded C-H and C-D are 0.4 and 0.5 mAngstrom shorter, respectively, than those of a methane monomer, and that the difference in electronic charge between the hydrogen-bonded proton/deuteron in the C-H(D)O-... are -0.894 and -0.893, respectively. Thus, the geometrical changes and electronic relaxation of a C-(HO)-O-... type hydrogen bond induced by the isotope effect differ from those of typical O-(HO)-O-... and N-(HO)-O-... (C) 2004 Elsevier B.V. All rights reserved.

引用

页码：236 / 240

页数：5

共 22 条

[1] Coexistence of order-disorder and displacive features at the phase transitions in hydrogen-bonded solids: Squaric acid and its analogs [J].