2024
DOI: 10.1021/acs.jpca.4c04190
|View full text |Cite
|
Sign up to set email alerts
|

The Investigation on the Reactivity and the Formation of Halogen Bond Complexes for the Reactions of α-Nucleophiles XO (X = F, *Cl, Br, I) and CH3CH2Cl

Gang Fu,
Wenqing Zhen,
Hongyi Wang
et al.

Abstract: Precise prediction of reactivity and accurately identifying the types of reaction complexes are prerequisites for delineating the microscopic mechanisms of ion−molecule reactions, which remain unclear for reactions involving α-nucleophilic reagents. Here, we investigate the potential energy surface of the multiatomic reactions XO − (X = F, *Cl, Br, I) + CH 3 CH 2 Cl to elucidate the optimal descriptors for reaction reactivity and the origin of halogen bond/hydrogen bond compounds. Through analyzing the orbital… Show more

Help me understand this report

Search citation statements

Order By: Relevance

Paper Sections

Select...

Citation Types

0
0
0

Publication Types

Select...

Relationship

0
0

Authors

Journals

citations
Cited by 0 publications
references
References 60 publications
0
0
0
Order By: Relevance

No citations

Set email alert for when this publication receives citations?