ISSN:
0018-019X
Keywords:
Chemistry
;
Organic Chemistry
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
High resolution He (Iα) and He (IIα) photoelectron spectra of cubane are reported. The assignments of the bands to different states of the cubane radical cation are made on the basis of ab initio STO-3G and MINDO/3 calculations, using geometries optimized within each treatment. The vibrational fine-structure observed supports the proposed assignment. An open shell MINDO/3 model for ground state cubane radical cation suggests that the Jahn-Teller distorted system fluctuates between twelve equivalent structures of C2v-symmetry. Localized molecular orbitals derived from the STO-3G model of cubane indicate that the major feature which discriminates this molecule with respect to other hydrocarbons is the large interaction matrix element between the opposed CC-σ-orbitals of each face.
Additional Material:
5 Ill.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/hlca.19780610202