Bond orbital approach for optical rotatory strength calculations

János Ángyán, P. Surján

Research output: Contribution to journalArticle

5 Citations (Scopus)

Abstract

Directly determined localized approximate molecular Orbitals are used in excitation energy and optical rotatory strength calculations within the CNDO/2 scheme. Using strictly localized bond orbitals one obtains qualitatively good excitation energies, but quantitative agreement can be found only by considering delocalization effects, which have been proved to be crucial in determining the optical rotatory strength. The delocalization interactions are classified as through space and through bond ones and even the latter is found to have significant contributions. The chiroptical properties of the lowest lying transitions in the twisted glyoxal molecule are analysed in terms of localized molecular orbital contributions.

Original languageEnglish
Pages (from-to)43-54
Number of pages12
JournalTheoretica Chimica Acta
Volume63
Issue number1
DOIs
Publication statusPublished - Jan 1983

Fingerprint

Glyoxal
Excitation energy
Molecular orbitals
molecular orbitals
orbitals
excitation
Molecules
energy
molecules
interactions

Keywords

  • Delocalization corrections
  • Localized orbitals
  • Optical rotatory strength
  • Through bond interactions
  • Through space interactions
  • Twisted glyoxal

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

Cite this

Bond orbital approach for optical rotatory strength calculations. / Ángyán, János; Surján, P.

In: Theoretica Chimica Acta, Vol. 63, No. 1, 01.1983, p. 43-54.

Research output: Contribution to journalArticle

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