ISSN:
0009-2940
Keywords:
Heterocyclodecadiynes, X-ray investigations of, PE spectra of
;
Calculations, HF-SCF, MNDO
;
Chemistry
;
Inorganic Chemistry
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
X-ray investigations on the ten-membered heterocyclodiynes 1 - 4 reveal a chair-like conformation for all four compounds. The triple bonds are oriented parallel to each other, the distances between them varying between 3.10 Å (2) and 2.91 Å (1). All triple bonds are slightly bent, the deviation from 180° varies between 6 - 10°. The photoelectron spectra of 1 and 3 - 6 have been recorded. The first six bands have been assigned by comparing them with related species and MO calculations. In the case of 3 - 6, the HOMO is predicted to be a long pair combination. The splitting between the in-plane π-linear combinations η-i, η+i ranges from 0.9 eV (5) up to 1.5 eV (4).
Additional Material:
3 Ill.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/cber.19911240219
