[期刊论文]


Theoretical study of the hydroboration reaction of cyclopropane with borane

作   者:
Satya Prakash Singh;Pompozhi Protasis Thankachan;

出版年:2012

页     码:751 - 754
出版社:Springer Nature


摘   要:

The hydroboration of cyclopropane has been investigated using the B3LYP density functional method employing several split-valence basis sets. It is shown that the reaction proceeds via an intermediate weakly bound complex and a three-centered transition state. Calculations at higher levels of theory were also performed at the geometries optimized at the B3LYP level, but only slight changes in the barriers were observed. Structural parameters for the transition state are also reported.



关键字:

Cyclopropane ;Hydroboration ;Intermediate complex ;Propylborane ;Transition state


所属期刊
Journal of Molecular Modeling
ISSN: 1610-2940
来自:Springer Nature