Polarization propagator perturbation analysis

Up to this point, our main concern was to reformulate the results of the LD ligand influence theory in the DMM form. Its main content was the symmetry-based analysis of the possible interplay between two types of perturbation substitution and deformation, controlled by the selection rules incorporated in the polarization propagator of the CLS. The mechanism of this interplay can be simply formulated as follows substitution produces perturbations of different symmetries which are supposed to induce transition densities of the same symmetries. In the frontier orbital approximation, only those densities among all possible ones can actually appear, which have the symmetry which enters into decomposition of the tensor product TH TL to the irreducible representations. These survived transition densities then induce the geometry deformations of the same symmetry. 

Calculations in terms of the self-consistent finite perturbation theory (SCPT) and analysis of contributions of localized molecular orbitals in terms of the polarization propagator theory (CLOPPA), conducted by Krivdin and Kuznetsova, indicate additivity of coupling constants in saturated, sterically strained heterocycles. Their... 

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