Quantum chemical characterization of singlet and triplet didehydroindenes

Christopher J. Cramer, Jason Thompson

Research output: Contribution to journalArticlepeer-review

27 Scopus citations

Abstract

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
Volume105
Issue number10
DOIs
StatePublished - Jan 1 2001

Fingerprint Dive into the research topics of 'Quantum chemical characterization of singlet and triplet didehydroindenes'. Together they form a unique fingerprint.

Cite this