ISSN:
1432-2234
Keywords:
Hybrids, linear combination of ∼
;
Saturated organic compounds, MO treatment of ∼
;
Spectra, far ultraviolet ∼
;
Cyclobutane, auxochromic effect of ∼
Source:
Springer Online Journal Archives 1860-2000
Topics:
Chemistry and Pharmacology
Notes:
Abstract Spectral quantities of cyclopropane, cyclobutane, cyclohexane, and of several derivatives, have been calculated by a semiempirical all-valence electron SCF-CI MO method. In cyclopropane, HOMO is practically localized in the carbon-frame, and LVMO is purely so. In cyclobutane, these two MO's are based on C-H bonds, while cyclohexane holds an intermediate position. Despite the overall similarity-experimental and computed-of the spectra of these molecules, assignments are non-parallel. Like cyclopropane, cyclobutane can extend conjugation, but to a diminished degree; cyclohexane behaves in this respect like an acyclic alkane. An interpretation of this gradation, in terms of the nature of high-lying MO's, is proposed.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1007/BF00551457
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