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Theoretical study of structural patterns in CH2OP2 isomers

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Abstract

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.

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Acknowledgments

This work was supported by Consiliul National al Cercetarii Stiintifice din Invatamantul Superior (CNCSIS), project number PNII - ID_PCCE_140/2008. J.E. is thankful for partial financial support from European Cooperation in Science and Technology (EU COST) Action number CM0802 PhoSciNet. Radu Silaghi-Dumitrescu (Babes-Bolyai University) is thanked for useful discussions.

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Authors and Affiliations

  1. Faculty of Chemistry and Chemical Engineering, Babes-Bolyai University, 11, Arany Janos Street, RO-400028, Cluj-Napoca, Romania

    Raluca Septelean, Petronela Maria Petrar, Nemes Gabriela & Ioan Silaghi-Dumitrescu

  2. Université de Toulouse, LHFA, CNRS, UMR 5069, F-31062, Toulouse cedex 09, France

    Jean Escudié

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  1. Raluca Septelean
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  2. Petronela Maria Petrar
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Correspondence to Nemes Gabriela.

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Septelean, R., Petrar, P.M., Gabriela, N. et al. Theoretical study of structural patterns in CH2OP2 isomers. J Mol Model 17, 1719–1725 (2011). https://doi.org/10.1007/s00894-010-0872-8

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  • DOI: https://doi.org/10.1007/s00894-010-0872-8

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