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Predicting the Air Stability of Phosphines

Lookup NU author(s): Beverly Stewart, Emeritus Professor Anthony Harriman, Dr Lee HighamORCiD

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Abstract

DFT calculations form the basis of a model capable of predicting the air stability of phosphines. The sensitivity of 18 primary phosphines is accounted for; the model also predicts the trend of increasing stability from phenylphosphine to triphenylphosphine. There is evidence that the radical cation SOMO energy for each corresponding phosphine may be key to its air stability/sensitivity.

Publication metadata

Author(s): Stewart B, Harriman A, Higham LJ

Publication type: Article

Publication status: Published

Journal: Organometallics

Year: 2011

Volume: 30

Issue: 20

Pages: 5338-5343

Print publication date: 21/09/2011

ISSN (print): 0276-7333

ISSN (electronic): 1520-6041

Publisher: American Chemical Society

URL: http://dx.doi.org/10.1021/om200070a

DOI: 10.1021/om200070a

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Funding

Funder referenceFunder name
Newcastle University
EP/G005206/1EPSRC

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