Abstract
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 H 2PCH, 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 λ 5-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 λ 3-phosphinocarbene and λ 5-phosphaacetylene are close in energy, both structures are conceivable building blocks when planning new molecules.
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