Quantum chemical characterization of singlet and triplet didehydroindenes

Christopher J. Cramer, Jason Thompson

Research output: Contribution to journalArticlepeer-review

29 Scopus citations


Structural and energetic properties for the lowest energy singlet and triplet states of the 19 possible didehydroindene isomers are predicted using coupled cluster, density functional, and multireference second-order perturbation theories. Singlet-triplet splittings and biradical stabilization energies provide a measure of the degree of interaction between the biradical centers. Comparisons to analogous didehydronaphthalenes are made to understand the influence of the five-membered ring. As in other didehydroarenes, proton hyperfine splittings in antecedent monoradicals are economical predictors of biradical state energy splittings.

Original languageEnglish (US)
Pages (from-to)2091-2098
Number of pages8
JournalJournal of Physical Chemistry A
Issue number10
StatePublished - Jan 1 2001


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