It was shown by investigating structural characteristics, Wiberg covalent bond indices, and electron density distribution by the method of Bader, that the singlet ground state of H2PCH, which is bent, is best described as phosphinocarbene. The structure with a linear HCP angle (11.2 kcal mol-1 higher energy at the CCSD(T)/6-311+G(2D)//MP2/6-311+G(2D) level than the bent ground state) should be considered as λ5-phosphaacetylene. Using amino substituents at P, and Si substituent at C, the structure is much closer to linearity, however, it remains still bent at the MP2 level. Since λ3-phosphinocarbene and λ5-phosphaacetylene are close in energy, both structures are conceivable building blocks when planning new molecules.
- Structural characteristics
ASJC Scopus subject areas
- Condensed Matter Physics
- Physical and Theoretical Chemistry