QUANTUM-MECHANICAL AND COMPUTATIONAL ASPECTS OF THE CONJUGATED-CIRCUIT MODEL

abstract

• The current level of the development of the conjugated-circuit model, which is a simple valence bond resonance-theoretic model, is reviewed. The concept of conjugated circuits is presented and the resonance energy expression based on conjugated circuits is given. The quantum mechanical foundations of the conjugated-circuits model are discussed. The selection of parameters for several kinds of conjugated circuits is described in some detail. The computational scheme for making conjugated-circuit calculations is delineated and several approaches to key combinatorial problems in the scheme, i.e. the enumeration of Kekul structures and conjugated circuits, are outlined. The polycyclic systems studied so far by using the conjugated-circuit model are tabulated and this reveals a wide variety of structurally rather diverse molecular systems ranging from benzenoid hydrocarbons to high temperature superconductors. 1991.

authors

• Klein, Douglas

published proceedings

• JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM

author list (cited authors)

• TRINAJSTIC, N., NIKOLIC, S., & KLEIN, D. J.

citation count

• 22

complete list of authors

• TRINAJSTIC, N||NIKOLIC, S||KLEIN, DJ

publication date

• May 1991

publisher

• Elsevier  Publisher

published in

• n0166-1280ISSN  Journal

keywords

• Bioengineering

Digital Object Identifier (DOI)

• 10.1016/0166-1280(91)90138-a

start page

• 63

end page

• 89

volume

• 75

issue

• C

URL

• http://dx.doi.org/10.1016/0166-1280(91)90138-a