Ab initio and DFT benchmark study for nucleophilic substitution at carbon (SN2@C) and silicon (SN2@Si)

A.P. Bento, M. Sola, F.M. Bickelhaupt

Research output: Contribution to JournalArticleAcademicpeer-review

Abstract

To obtain a set of consistent benchmark potential energy surfaces (PES) for the two archetypal nucleophilic substitution reactions of the chloride anion at carbon in chloromethane (S
Original languageEnglish
Pages (from-to)1497-504
JournalJournal of Computational Chemistry
Volume26
Issue number14
DOIs
Publication statusPublished - 2005

Fingerprint

Dive into the research topics of 'Ab initio and DFT benchmark study for nucleophilic substitution at carbon (SN2@C) and silicon (SN2@Si)'. Together they form a unique fingerprint.

Cite this