期刊
JOURNAL OF COMPUTATIONAL CHEMISTRY
卷 30, 期 16, 页码 2617-2624出版社
WILEY-BLACKWELL
DOI: 10.1002/jcc.21271
关键词
density functional theory; ab initio calculations; zwitterionic adducts; organocatalysis
资金
- Deutsche Forschungsgemeinschaft [SPP 1179]
- DAAD
The formation of zwitterionic adducts between neutral nucleophiles such as NMe3 and PMe3 with neutral electrophiles such as methyl vinyl ketone (MVK) has been studied with a wide variety of theoretical methods. It has been found that hybrid density functional methods Such as B3LYP are not capable of describing these zwitterionic structures as minima oil the potential energy Surface. This is also true for combinations of MP2 theory with basis sets lacking diffuse basis functions. The mPW1K hybrid functional, in contrast, correctly describes zwitterionic adducts as true intermediates on the PES. Oil the basis of this insight, a new version of the G3 Compound energy scheme has been developed for the accurate description of zwitterionic structures. It has also been verified that modifications of the B32-PLYP double-hybrid functional are equally capable of the proper description of zwitterionic adducts. The applicability of this latter class of methods to a larger dataset involving combinations of different nucleophiles and electrophiles has been documented. (C) 2009 Wiley Periodicals, Inc. J Comput Chem 30: 2617-2624, 2009
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