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Title: EFFECT OF FLUORINE AND CHLORINE SUBSTITUENTS ON STABILITIES OF DIPHOSPHAALLENE, DIPHOSPHIRENE, AND PHOSPHANYLPHOSPHAALKYNE ISOMERS (XX'CP2 SPECIES WITH X, X' = H, F, AND CL)
Authors: FITZPATRICK, NJ ×
BROUGHAM, DF
GROARKE, PJ
Nguyen, Minh Tho #
Issue Date: 1994
Publisher: VCH PUBLISHERS INC
Series Title: Chemische Berichte vol:127 issue:6 pages:969-978
Conference: date:UNIV LEUVEN,DEPT CHEM,B-3001 LOUVAIN,BELGIUM
Abstract: Ab initio MO calculations at the QCISD(T)/6-31G**//MP2/6-31G** + ZPE level on the XX'CP2 isomers (X = H, F and Cl) show that the energies of the isomeric species are often reordered following halogen substitution. The phosphorus-halogen 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 phosphanylphosphaalkyne (4) becomes the most stable species followed by diphosphaallene (3) and 1H-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.
ISSN: 0009-2940
Publication status: published
KU Leuven publication type: IT
Appears in Collections:Quantum Chemistry and Physical Chemistry Section
× corresponding author
# (joint) last author

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