PLANARITY OF CONJUGATED CYCLIC SYSTEMS AND PREDICTION OF ROTATIONAL-CONSTANTS - AB-INITIO AND SEMIEMPIRICAL CALCULATIONS OF SOME CROSS-CONJUGATED COMPOUNDS

Authors
HUTTER W BODENSEH HK DAKKOURI M
Citation
W. Hutter et al., PLANARITY OF CONJUGATED CYCLIC SYSTEMS AND PREDICTION OF ROTATIONAL-CONSTANTS - AB-INITIO AND SEMIEMPIRICAL CALCULATIONS OF SOME CROSS-CONJUGATED COMPOUNDS, Journal of molecular structure, 321(3), 1994, pp. 255-263
Citations number
21
Categorie Soggetti
Chemistry Physical
Journal title
Journal of molecular structure → ACNP
ISSN journal
00222860
Volume
321
Issue
3
Year of publication
1994
Pages
255 - 263
Database
ISI
SICI code
0022-2860(1994)321:3<255:POCCSA>2.0.ZU;2-5
Abstract
Ab initio and semi-empirical calculations have been carried out on six cyclic cross-conjugated compounds: fulvene, cyclopentadienone, 2,5-cy clohexadienone, 4,4-dimethyl-2,5-cyclohexadienone, 3-methylene-1,4-cyc lohexadiene and 3,3-dimethyl-6-methylene-1,4-cyclohexadiene. The resul ts are compared with experimental data as far as it is available.