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Erschienen in:
2015 | OriginalPaper | Buchkapitel
Bonding in PF2Cl, PF3Cl, and PF4Cl: insight into isomerism and apicophilicity from ab initio calculations and the recoupled pair bonding model
verfasst von : Jeff Leiding, David E. Woon, Thom H. Dunning Jr.
Erschienen in: Thom H. Dunning, Jr.
Verlag: Springer Berlin Heidelberg
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Following previous work on PF
n
and SF
n
Cl compounds, we report high-level ab initio quantum chemical calculations on PF
2
Cl, PF
3
Cl, and PF
4
Cl. Coupled cluster (CCSD(T)) calculations were used to determine the structures and energetics of the various PF
n
Cl isomers, while generalized valence bond calculations were used to gain a deeper understanding of the factors influencing the structure and energetics of the isomers. Muetterties’ rule, which predicts that more electronegative elements occupy the apical positions in pentavalent phosphorus compounds, is examined in the context of the recoupled pair bonding model, which provides invaluable insights into the bonding, structure, and reactivity of hypervalent compounds. While we found more electronegative fluorine is favored in the apical position in closed-shell PF
4
Cl, the opposite is true for PF
3
Cl and two triplet excited state isomers of PF
2
Cl, all of which are open-shell species.