Molecular orbitals from group orbitals. IX. The problem of hybrid lone pairs

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Abstract
The quantitative PMO analysis of the ab initio wavefunction of a molecule A—B is based upon a partitioning of the Fock matrix elements of this wavefunction to obtain the fragments A and B, followed by computation of the stabilizing and destabilizing orbital interactions between the orbitals of these fragments that contribute to the HOMO of A—B. However, when one or both of the fragments is NH2 or a congeneric species, neither the 3a1 nor the 1b1 orbital of this fragment is appropriate for overlap with the second fragment, and the PMO analysis cannot be performed. A solution to this problem is proposed, and has been tested by application to various conformational properties of methylamine.

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