期刊
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
卷 23, 期 15, 页码 9561-9570出版社
ROYAL SOC CHEMISTRY
DOI: 10.1039/d0cp06700h
关键词
-
资金
- Department of Biotechnology of Ministry of Science and Technology, Government of India [BT/PR7054/BID/7/422/2012]
The mechanistic details of CO2 hydration activities of four boronic acids were investigated using density functional theory calculations, with 2,6-dibromophenylboronic acid showing the highest turnover frequency. Computational NMR and FTIR spectra analysis confirmed the biomimetic mechanism for CO2 hydration over all the boronic acid catalysts under investigation.
Inspired by the recent experimental reports on boron containing compounds to be active and biomimetic for carbon capture, we report the mechanistic details of CO2 hydration activities of boronic acids using density functional theory calculations. Four boronic acids were analyzed, viz., [3-methyl-6-(1H-pyrazol-1-yl)phenyl]boronic acid, 3-aminophenylboronic acid, 2,6-dibromophenylboronic acid and 2,6-bis(trifluoromethyl)phenylboronic acid. Free energy landscapes were developed for the hydration reaction. 2,6-Dibromophenylboronic acid showed the highest turnover frequency. Computational NMR and FTIR spectra for various intermediates of the reaction were analyzed and compared with experimental spectra. The energetics as well as the spectral analyses confirmed the biomimetic mechanism for CO2 hydration over all the boronic acid catalysts under investigation.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据