Maximum overlap symmetry molecular orbitals in conjugated systems

Research output: Contribution to journalArticlepeer-review

6 Scopus citations


The application of the maximum overlap symmetry orbital (MOSO) method to conjugated systems is discussed briefly. The MOSO method can be employed to construct not only the symmetry orbitals and the molecular orbitais in alternant conjugated systems, but also the symmetry orbitais in non-alternant systems. It is shown that under the Hückel approximation the matrix MM+ can be written out directly from the molecular skeleton and may be treated by using chemical graph theory. Because the matrix MM+ of a system can be regarded as the Huckel matrix of a smaller system, the maximum overlap symmetry molecular orbital (MOSMO) calculation results can be easily obtained from those of the smaller systems. For homonuclear conjugated systems and for systems in which two kinds of atom appear altemantly, the MOSMOs and the corresponding molecular orbital (MO) energies obtained by the MOSMO calculation are the same as the MOs and the MO energies calculated by the Hückel molecular orbital method.

Original languageEnglish
Pages (from-to)321-331
Number of pages11
JournalJournal of Molecular Structure: THEOCHEM
Issue number3-4
StatePublished - Nov 15 1991

ASJC Scopus subject areas

  • Biochemistry
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry


Dive into the research topics of 'Maximum overlap symmetry molecular orbitals in conjugated systems'. Together they form a unique fingerprint.

Cite this