Tricyclooctadienes, PE spectra and MO calculations of ∼
Springer Online Journal Archives 1860-2000
Chemistry and Pharmacology
Abstract Photoelectron spectroscopy and molecular orbital calculations of the Extended Hückel, MINDO/3 and STO-3G Hartree-Fock type have been applied to anti- and syn-tricyclo[4.2.0.02,5]octadiene (1 and 2) and their homo and bishomo derivatives. The resulting ordering of the one-electron levels for 1 and 2 are 7a g (π +), [6b u (σ), 5b u (π−)], 4a u (σ), 3a u (σ) and 7a 1(π+), 5b 2(σ), 6b 2(π−), 3a 2(σ), 4b 1(σ), respectively. The present results differ substantially from those previously published.
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