✦ LIBER ✦
Effect of Fluorine and Chlorine Substituents on Stabilities of Diphosphaallene, Diphosphirene, and Phosphanylphosphaalkyne Isomers (XX′ CP2 Species with X, X′ = H, F, and Cl)
✍ Scribed by Fitzpatrick, Noel J. ;Brougham, Dermot F. ;Groarke, Peter J. ;Nguyen, Minh Tho
- Publisher
- Wiley (John Wiley & Sons)
- Year
- 1994
- Tongue
- English
- Weight
- 746 KB
- Volume
- 127
- Category
- Article
- ISSN
- 0009-2940
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✦ Synopsis
Diphosphaallenes I 1H-Diphosphirenes I 3 Calculations, ab initio MO Diphosphirenes I Phosphanylphosp-.aalkynes
Ab initio MO calculations at the QCISD(T)/6-31G* *//MPZ/ 6-31G' + ZPE level on the XX'CP2 isomers (X = H, F and C1) show that the energies of the isomeric species are often reordered following halogen substitution. The phosphorushalogen moiety behaves as the main stabilizing factor on the rest of the molecular structure. This is particularly true when X = F is involved. In the dihalogenated series phosphanyl-