Electronic circular dichroism of twisted [4.4]-spirononatetraene

David P. Craig*, Peter J. Stiles, Paolo Palmieri, Carlo Zauli

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

5 Citations (Scopus)

Abstract

[4.4]-Spirononatetraene belongs to symmetry D2d in its normal state. The extent of its Jahn-Teller instability with respect to a torsion taking it to D2 symmetry in an excited degenerate electronic state is calculated by an ab initio method, with STO/3G in SCF/CI. The equilibrium structure is found to be displaced 2.5°from D2d and is more stable by ≈ 110 cm-1, though neither result is very precise. The calculated rotatory strength of the lowest frequency optically active electronic transition is found to be negative for the R (or M) enantiomer. The lowest energy singlet transition of the D2d molecule is found to be 1B11A1, lower by ∼ 10 000 cm-1 than the Jahn-Teller active 1E ← 1A1, earlier suggested to be the lowest transition.

Original languageEnglish
Pages (from-to)97-104
Number of pages8
JournalJournal of the Chemical Society, Faraday Transactions 2: Molecular and Chemical Physics
Volume75
DOIs
Publication statusPublished - 1979
Externally publishedYes

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