A THEORETICAL-STUDY OF THE ADDITION MECHANISM OF CARBON-DIOXIDE TO METHYLAMINE - MODELING CO2-BIOTIN FIXATION

被引：14

作者：

ANDRES, J

MOLINER, V

KRECHL, J

SILLA, E

机构：

[1] Department of Experimental Sciences, Universitat Jaume I, 12080 Castelló

[2] Department of Organic Chemistry, Institute of Chemical Technology

[3] Departament de Química Física, Universitat de Valencia, 46100 Burjassot, Valencia

来源：

JOURNAL OF THE CHEMICAL SOCIETY-PERKIN TRANSACTIONS 2 | 1993年 / 03期

关键词：

D O I：

10.1039/p29930000521

中图分类号：

O62 [有机化学];

学科分类号：

070303 ; 081704 ;

摘要：

The addition reaction of carbon dioxide to methylamine, which can be considered as a first step for the modelling of CO2-biotin fixation, is investigated using an ab initio MO method at HF/6-31G*, MP2/6-31G* levels and CISD calculations. The complete potential energy hypersurface has been explored and the stationary points representing reactants, transition state and product localized and characterized. Analysis of the structural evolution of the system along its reaction path proves that the reaction mechanism is an asynchronous process and the transition state can be described as a four-membered ring where a C-N bond is formed and one proton is transferred.

引用

页码：521 / 523

页数：3

共 29 条

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