Second-order perturbative analysis of donor-acceptor interactions

2 SECOND-ORDER PERTURBATIVE ANALYSIS OF DONOR-ACCEPTOR INTERACTIONS [Pg.96]

The unperturbed Lewis-type description (5.9 and 5.10) neglects the real-world interactions (5.12) between donor (Lewis-type) and acceptor (non-Lewis-type) NBOs of a parent Lewis structure However, the typical high accuracy of this [Pg.96]

The perturbation theory of NBO donor-acceptor interactions can be expressed quite simply in graphical or equation form for the leading (second-order) correction for each donor-acceptor pair. The schematic perturbation diagram [Pg.96]

As shown in Fig. 5.1, the net perturbative energy lowering, expressed by the following simple equation [Pg.96]

To capitalize on the chemical magic of donor-acceptor interactions, electrons must find acceptor orbitals. We know that atoms that lack empty valence orbitals are generally too noble for the rewards of electron pair sharing, but fortunately. [Pg.96]

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