ISSN:
0018-019X
Keywords:
Chemistry
;
Organic Chemistry
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
HÜCKEL and SCF molecular orbitals habe been evaluated for radialene, the parent hydrocarbon of hexamethyl-radialene (hexaethylidene-cyclohexane). The energies of the excited singlet states of this molecule have been calculated by the PARISER-PARR method and also by considering the molecule to be made up of six weakly coupled ethylene fragments. The results are compared with the observed spectrum of hexamethyl-radialene. Both theoretical treatments show that the first absorption band at 38500 cm-l has symmetry B1u (in D6u or A2u (in D3d) which corresponds to a forbidden transition for the planar structure, but is allowed in the puckered D3d configuration. The more intense band at 48800 cm-l is probably E1u (in D6h) or Eu (in D3d) and is allowed in both the planar and the puckered configurations.
Additional Material:
5 Ill.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/hlca.19610440527
