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3d orbitals and bonds of second row atoms. 2. π bonding in phosphoryl compounds

1968; NRC Research Press; Volume: 46; Issue: 22 Linguagem: Inglês

10.1139/v68-580

1480-3291

K.A.R. Mitchell,

Organometallic Compounds Synthesis and Characterization

The concept of 3d π orbital bonding in molecules of second row atoms is tested by making some model calculations on phosphoryl molecules, X 3 PO. Values of exponents for 3s, 3p, and 3d orbitals of phosphorus have been calculated in an electrostatic calculation where X is F, Cl, C, and H. For F 3 PO, estimates have also been made on the effect of interatomic exchange. The main conclusion for F 3 PO is that the molecular environment strongly contracts the 3d orbitals at phosphorus with π symmetry with respect to the P—O bond, thereby indicating the feasibility of double bond interactions with oxygen 2p π orbitals.