Theoretical Study on Transfer Reaction of Inner Hydrogen Atoms in Oxa- and Thia-Porphyrins

Acta Chimica Sinica ›› 2006, Vol. 64 ›› Issue (21): 2138-2144. Previous Articles Next Articles

Original Articles

氧/硫杂卟啉内氢迁移反应的理论研究

廖玉婷*, 饶火瑜, 曾宏俊, 朱霞萍

(东华理工学院应用化学系抚州 344000)

投稿日期:2005-12-08 修回日期:2006-07-21 发布日期:2006-11-14
通讯作者: 廖玉婷

Theoretical Study on Transfer Reaction of Inner Hydrogen Atoms in Oxa- and Thia-Porphyrins

LIAO Yu-Ting*; RAO Huo-Yu; ZENG Hong-Jun; ZHU Xia-Ping

(Department of Applied Chemistry, East China Institute of Technology, Fuzhou 344000)

Received:2005-12-08 Revised:2006-07-21 Published:2006-11-14
Contact: LIAO Yu-Ting

Abstract

A theoretical study of the mechanism and kinetics of the inner hydrogen atom-transfer process in oxa-porphyrin (OPH) and thia-porphyrin (SPH) was presented. The structures and energies of reactants, products and transition-states in the transfer reaction of inner hydrogen atoms in OPH and SPH were calculated with B3LYP/6-31G** method under certain symmetry restriction. The calculated results show that compared with porphine (PH₂), oxa- or thia- can decrease speeds of positive and negative reactions, which is due to the existence of intra-molecular hydrogen bonds.

Key words: inner hydrogen atom transfer (NH tautomerization), oxa- and thia-porphyrin, transition state, structural change

Cite this article

LIAO Yu-Ting*; RAO Huo-Yu; ZENG Hong-Jun; ZHU Xia-Ping. Theoretical Study on Transfer Reaction of Inner Hydrogen Atoms in Oxa- and Thia-Porphyrins[J]. Acta Chimica Sinica, 2006, 64(21): 2138-2144.

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氧/硫杂卟啉内氢迁移反应的理论研究

Theoretical Study on Transfer Reaction of Inner Hydrogen Atoms in Oxa- and Thia-Porphyrins

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