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- W2019926884 abstract "Calculated (MP4/6-31G∗∗//MP2/6-31G∗∗ and/or CASSCF/6-31G∗∗) energies and equilibrium geometries of the lowest triplet and singlet states of phosphinidenes PAX3 (A = C, Si; X = H, F) and phosphaethenes XP = AX2 are reported. As previously noted for PCH3, singlet phosphinidenes exhibit a slight Cs distortion from C3v symmetry; the triplet-singlet separation is rather insensitive to the nature of the substituent. For phosphaethenes, of Cs symmetry, the singlet-triplet separation reflects the strength of the π-bond and drops to 14.1 kcal mol−1 for FPSiF2. Singlet phosphaethene is the minimum on the corresponding PES, except for PSiF3, for which both triplet and singlet phosphinidenes are found below singlet phosphaethene. The transition states for the phosphinidene-phosphaethene transpositions have been determined as well as the singlet and triplet states. PSiH3 is expected to undergo a fast transposition. For both compounds, fluorine substitution significantly raises the transposition barrier." @default.
- W2019926884 created "2016-06-24" @default.
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- W2019926884 date "1996-09-01" @default.
- W2019926884 modified "2023-09-25" @default.
- W2019926884 title "A theoretical study of singlet and triplet phosphinidenes PAX3 (A = C, Si; X = H, F) and their rearrangement to phosphaethenes XPAX2" @default.
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- W2019926884 doi "https://doi.org/10.1016/s0166-1280(96)04597-6" @default.
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