By Cyril Párkányi (Eds.)

This quantity is dedicated to some of the features of theoretical natural chemistry. within the 19th century, natural chemistry was once basically an experimental, empirical technological know-how. during the 20th century, the emphasis has been continuously transferring to a extra theoretical procedure. at the present time, theoretical natural chemistry is a special sector of analysis, with powerful hyperlinks to theoretical actual chemistry, quantum chemistry, computational chemistry, and actual natural chemistry.

The target during this quantity has been to supply a cross-section of a few attention-grabbing issues in theoretical natural chemistry, beginning with a close account of the ancient improvement of this self-discipline and together with issues dedicated to quantum chemistry, actual houses of natural compounds, their reactivity, their organic task, and their excited-state homes.

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The novel refinement step from the Hiickel MO model to the PaulingWheland resonance-theoretic model entails a" bond-orbital" approximation due to ~ivkovi6 [38], and is found to apply best for the case of "benzenoid" graphs, being those without conjugated 4n-cycles in their Kekul6 structures. First, bond-orbitals for G are formed from pairs of adjacent pairs of (orthogonalized) AOs; second, spin-up and -down pairs of electrons placed into such bond-orbitals are put together into determinants each of which then corresponds to a Kekul6 structure; third, using these new "Kekul6 structures" as a basis for a space on which to diagonalize the Hiickel model, it is found that the matrix representation is essentially the same as that for the PaulingWheland resonance-theoretic model; and fourth, somewhat more ambiguously, this subspace on which the Hfickel model is to be so diagonalized is argued to contain a good representation of the ground state.

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