On the mechanism of hydrogen transfer in the HSCH(O) ⇆ (S)CHOH and HSNO ⇆ SNOH reactions

被引：100

作者：

Gutiérrrez-Oliva, S

Herrera, B

Toro-Labbé, A

Chermette, H

机构：

[1] Pontificia Univ Catolica Chile, Fac Quim, Lab Quim Teor Computac, Santiago 6094411, Chile

[2] Univ Talca, Ctr Bioinformat & Simulac Mol, Talca, Chile

[3] Univ Lyon 1, Lab Chim Phys Theor, F-69622 Villeurbanne, France

[4] CNRS, UMR 5182, F-69622 Villeurbanne, France

来源：

JOURNAL OF PHYSICAL CHEMISTRY A | 2005年 / 109卷 / 08期

关键词：

D O I：

10.1021/jp0452756

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 1,3-intramolecular hydrogen transfer in the HSCH(O) reversible arrow (S)CHOH and HSNO reversible arrow SNOH reactions is studied through density functional theory calculations. The reaction force together with structural and electronic properties is monitored along the reaction path to characterize the mechanism of hydrogen transfer. It is found that in both reactions the hydrogen transfer is activated by the structural rearrangement of the backbone atoms that allow the electrostatic interactions to promote the hydrogen transfer in a stepwise mechanism.

引用

页码：1748 / 1751

页数：4

共 15 条

[1] DENSITY-FUNCTIONAL THERMOCHEMISTRY .3. THE ROLE OF EXACT EXCHANGE [J].