Affordable Access

deepdyve-link
Publisher Website

Theoretical analysis of cooperative effects of small molecule activation by frustrated Lewis pairs.

Authors
  • Mück-Lichtenfeld, Christian
  • Grimme, Stefan
Type
Published Article
Journal
Dalton Transactions
Publisher
The Royal Society of Chemistry
Publication Date
Aug 14, 2012
Volume
41
Issue
30
Pages
9111–9118
Identifiers
DOI: 10.1039/c2dt30562c
PMID: 22595954
Source
Medline
License
Unknown

Abstract

The energy profiles of the activation reaction of small molecules (H(2), Br(2) and CO(2)) with boron/phosphorus frustrated Lewis pairs (FLPs) have been calculated with dispersion corrected DFT (TPSS-D3). We have investigated the cooperative nature of the reactions by analyzing interaction energies in the ternary system and for reactant pairs. The non-additive contributions to the total interaction energy add to the driving force of the activation reaction, even at early stages of the process. We propose the isosurface representation of the many-body deformation density Δρ(mb) as a qualitative tool to visualize cooperative, non-additive effects in complex chemical systems.

Report this publication

Statistics

Seen <100 times