Effect of substituents in governing the homolytic gas-phase P–H bond dissociation enthalpies of phosphine-type oxides (R1R2P(=O)H)

Title
Effect of substituents in governing the homolytic gas-phase P–H bond dissociation enthalpies of phosphine-type oxides (R1R2P(=O)H)
Publication Date
2024
Author(s)
O'Reilly, Robert J
( author )
OrcID: https://orcid.org/0000-0002-5000-1920
Email: roreill6@une.edu.au
UNE Id une-id:roreill6
Balanay, Mannix P
Type of document
Journal Article
Language
en
Entity Type
Publication
Publisher
Elsevier BV
Place of publication
The Netherlands
DOI
10.1016/j.cdc.2024.101164
UNE publication id
une:1959.11/63760
Abstract

This study reports the gas-phase homolytic P–H BDEs of a set of 30 phosphine-type oxides (i.e., R1R2P(=O)H) obtained using the W1w thermochemical protocol. We note that the P–H BDEs (at 298 K) of the species in this dataset differ by as much as 157.2 kJ mol–1, with (H2B)2P(=O)H having the lowest BDE (249.3 kJ mol–1) and F2P(=O)H having the highest (406.5 kJ mol–1). Furthermore, using the full set of 30 all-electron, non-relativistic, vibrationless bottom-of-the-well W1w P–H BDEs as reference values, we have identified several well-performing DFT methods that could be applied to the computation of the P–H BDEs of phosphine-type oxides. The best-performing DFTs (in conjunction with the A'VTZ basis set) were shown to be MN12-SX (MAD = 1.7 kJ mol–1) and MN12-L (MAD = 2.7 kJ mol–1).

Link
Citation
Chemical Data Collections, v.54
ISSN
2405-8300

Files:

NameSizeformatDescriptionLink