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Molecular Mechanics (MM3) Calculations on Oxygen-Containing Phosphorus (Coordination IV) Compounds
journal contribution
posted on 1999-06-30, 00:00 authored by E. L. Stewart, N. Nevins, N. L. Allinger, J. P. BowenAn MM3 force field has been developed for small oxygen-containing phosphorus (coordination IV)
compounds. Experimental electron and neutron diffraction, X-ray, and infrared spectral data were
utilized in parametrization when available. Results from previous ab initio calculations at both
the restricted Hartree−Fock (RHF) and second-order Møller−Plesset (MP2) levels of theory with
the standard 6-31G** basis set supplemented missing structural data, rotational profiles, and
vibrational frequencies. Negative hyperconjugation (the anomeric effect) affects the structures and
energies of the molecules under study which contain one or more sp3-hybridized oxygen atoms.
Natural bond order (NBO) analysis was helpful in identifying the key orbital interactions involved
in this effect.
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hybridized oxygen atomscoordination IVMPM øllerfrequencyCalculationsMolecular Mechanicsneutron diffractionbasisvibrational frequenciesNegative hyperconjugationparametrizationNatural bond orderCompoundNBOHartreeprofileanomeric effectmoleculePhosphorucompoundab initio calculationsdataphosphorusinteractionsp 3Coordination IVExperimental electronanalysisMM 3 force fieldRHF
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