Étude lcao-mo-cndo/2 des liaisons po et no dans des composés X3PO ET X3NO |
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Authors: | François ChoplinGérard Kaufmann |
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Institution: | Laboratoire de Chimie Minérale et Structurale, Groupe de Spectrochimie Moléculaire, 1 rue BIaise Pascal, 67-StrasbourgFrance |
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Abstract: | The authors have studied the electronic structure of X3PO and X3NO compounds (with X = F, Cl, CH3), using the semi-empirical CNDO/2 method. All the calculations have been made with and without 3d functions on the phosphorus atom. The comparison between the calculated and experimental values, especially in the case of bond length, dipole moment, and orbital level order, shows the influence of the 3d orbitals in the PO bond, which contains a sigma donation P → O and a pπ(O)-dπ(P) back bonding. The NO bond has sigma character in trimethylamine oxide, but is partially a double bond in trifluoramine oxide. |
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