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• W2952345433 endingPage "3142" @default.
• W2952345433 startingPage "3135" @default.
• W2952345433 abstract "Ab initio theoretical methods have been used to study small aluminum−phosphorus compounds. Geometries, relative energies, and harmonic vibrational frequencies of isomers of the formulas AlPH2, AlPH3, and AlPH4 and the H3Al−PH3 adduct have been determined at the self-consistent-field level (SCF), by the single- and double-excitation configuration interaction (CISD), and by the single- and double-excitation coupled cluster (CCSD) method. The lowest energy isomers for AlPH2, AlPH3, and AlPH4 are Al−PH2, H2Al−PH, and H2Al−PH2, respectively. The HAl−PH isomer is planar and has a short Al−P bond. An aluminum atom forms a weak complex with phosphine, and the barrier for insertion of Al into PH3 is estimated to be 12.0 kcal mol-1. Various conformations of the H2Al−PH2 molecule are investigated to give estimates of the energy of the π donor−acceptor bond. The energy of complexation for AlH3 and PH3 is obtained using triple-ζ-plus double-polarization function basis sets and the CCSD level. The theoretical energy of H2 loss is also obtained for H3Al−PH3 and H2Al−PH2." @default.
• W2952345433 created "2019-06-27" @default.
• W2952345433 creator A5035289566 @default.
• W2952345433 creator A5090704504 @default.
• W2952345433 date "1997-04-01" @default.
• W2952345433 modified "2023-09-26" @default.
• W2952345433 title "Aluminum−Phosphorus Compounds with Low Coordination Numbers: Structures, Energies, and Vibrational Frequencies of the AlPH₂, AlPH₃, and AlPH₄ Isomers and the H₃Al−PH₃ Adduct" @default.
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• W2952345433 doi "https://doi.org/10.1021/jp962387r" @default.
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