Study of the carbamate stability of amines using a initio methods and free-energy perturbations

被引：109

作者：

da Silva, EF ^{[1
]}

Svendsen, HF ^{[1
]}

机构：

[1] Norwegian Univ Sci & Technol, Dept Chem Engn, N-7491 Trondheim, Norway

来源：

INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH | 2006年 / 45卷 / 08期

关键词：

D O I：

10.1021/ie050501z

中图分类号：

TQ [化学工业];

学科分类号：

0817 ;

摘要：

The relative carbamate stability of a series of amines used in CO2 absorption processes have been studied with different solvation models and gas-phase energies calculated with the B3LYP density functional method. The solvation energies were calculated with Monte Carlo free-energy perturbations and continuum models. Comparison between calculated energies and experimental nuclear magnetic resonance (NMR) and kinetic data shows reasonable agreement. The trends in carbamate stability apparently cannot be explained, in terms of any single molecular characteristic.

引用

页码：2497 / 2504

页数：8

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