ISSN:
0009-2940
Schlagwort(e):
Diphosphaallenes
;
1H-Diphosphirenes
;
3H-Diphosphirenes
;
Phosphanylphosphaalkynes
;
Calculations
;
ab initio MO
;
Chemistry
;
Inorganic Chemistry
Quelle:
Wiley InterScience Backfile Collection 1832-2000
Thema:
Chemie und Pharmazie
Notizen:
Ab initio MO calculations at the QCISD(T)/6-31G* */MP2/6-31G* * + ZPE level on the XX′CP2 isomers (X = H1 F and Cl) 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-phosphaalkyne (4) becomes the most stable species followed by diphosphaallene (3) and 1 H-diphosphirene (6). The effect on the geometry following halogenation is larger if substitution takes place at carbon than at phosphorus. The behaviour of the P species is found to be quite different from, if not opposite to, that of their nitrogen analogues. Finally, the infrared spectra of the most stable isomers are also predicted.
Zusätzliches Material:
3 Ill.
Materialart:
Digitale Medien
URL:
http://dx.doi.org/10.1002/cber.19941270602
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