ISSN:
1572-9001
Source:
Springer Online Journal Archives 1860-2000
Topics:
Chemistry and Pharmacology
Notes:
Abstract Semiempirical valence electron calculations using the CNDO/S SECI, HAM/3 Cl, LNDO/S PERTCI, MNDOC PERTCI, and MNDO/S PERTCI methods have been applied to the interpretation of the recently reported UV/vis absorption spectrum of transiento-benzyne. Detailed calculations were performed for benzene,o-benzyne, cyclopentadienylidenecarbene, cyclopentadienylideneketene, and cyclopentadienylideneketone (6-fulvenone). From these calculations and experimental data for benzene,o-benzyne, and cyclopentadienylideneketone, an interpretation of the electronic absorption spectrum ofo-benzyne is proposed. The interpretation includes the proposal that the first band and a part of the third band originally assigned too-benzyne may be due to cyclopentadienylideneketene, a common byproduct (or intermediate) of the photolyses of benzocyclobutenedione and 3-diazobenzofuranone.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1007/BF00675788
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