Revisiting the effect of f‐functions in predicting the right reaction mechanism for hypervalent iodine reagents
发布时间：2021-07-02
点击次数：
影响因子：2.976
DOI码：10.1002/jcc.26469
发表刊物：Journal of Computational Chemistry
摘要：To understand the effect of f‐functions in predicting the right reaction mechanism for hypervalent iodine reagents, we adopt the Ahlrichs basis set family def2‐SVP and def2‐TZVP to revisit the potential energy surfaces of IBX‐mediated oxidation and Togni I's isomerisation. Our results further prove that f‐functions (in either Pople, Dunning, or Ahlrichs basis set series) are indispensable to predict the correct rate‐determining step of hypervalent iodine reagents. The f‐functions have a significant impact on the predicted reaction barriers for processes involving the IX (X = O, OH, CF3, etc.) bond cleavage and formation, for example, in the reductive elimination step or the hypervalent twist step. We furthermore explore two hypervalent twist modes that account for the different influences of f‐functions for IBX and Togni I.
合写作者：Huakang Zhou, Penggang Yin
第一作者：Tian‐Yu Sun
论文类型：期刊论文
通讯作者：Kai Chen*, Tingting You*, Xiao Wang*
学科门类：理学
一级学科：化学
文献类型：J
卷号：42
期号：7
页面范围：470-474
是否译文：否
发表时间：2021-05-15
收录刊物：SCI
发布期刊链接：https://onlinelibrary.wiley.com/doi/abs/10.1002/jcc.26469