Theoretical study of structural patterns in CH₂OP₂ isomers.
DFT calculations have been performed on the derivatives of formula CH₂OP₂ to determine their total energy, the relative energy between the isomers and their geometry. Among compounds with a P-C-P linkage, the most stable one is the 2-hydroxy-1,2-diphosphirene II.1, a three-membered heterocycle with a P=C unsaturation. The phosphavinylidene(oxo)phosphorane HP=C=P(O)H IV.5 (which has the same skeleton as the experimentally obtained Mes*P=C=P(O)Mes*) lies 36.30 kcal mol⁻¹ above it. The least stable compounds are carbenes; the singlet carbenes are more stable than the triplet ones.
Faculty of Chemistry and Chemical Engineering, Babes-Bolyai University, 11, Arany Janos Street, RO-400028, Cluj-Napoca, Romania.
Raluca
R
Septelean
Petronela Maria
PM
Petrar
Nemes
N
Gabriela
Jean
J
Escudié
Ioan
I
Silaghi-Dumitrescu
D003198:Computer Simulation; D007536:Isomerism; D008956:Models, Chemical; D015394:Molecular Structure; D010753:Phosphoranes / Q000737:chemistry*
D010753:Phosphoranes