Separation of the energetic and geometric contributions to aromaticity. Part VIII. Changes in aromaticity and the evidence for the multi-dimensionality of the aromatic character of benzene rings in para- and meta-cyclophanes
β Scribed by Michal K. Cyranski; Tadeusz M. Krygowski; Clive W. Bird
- Publisher
- Elsevier Science
- Year
- 1998
- Tongue
- French
- Weight
- 475 KB
- Volume
- 54
- Category
- Article
- ISSN
- 0040-4020
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Abstraa Eight aromaticity indices were estimated by the application of the bond lengths of 18 benzene tings taken from 10 benzenoid hydrocarbons (benzene, naphthalene, anthraccnc, tetracene, phenanthrenc, clh-ysene, triphenylene, pyrene, perylene and coroncne) computed by ab initio at RHF 6-31G\*\*
Ab initio 6-3 IG\* optimised geometries of naphthalene, anthracene, phenanthrene, pyrene and all their CH: + mono-substituted derivatives have been examined in respect to estimate the changes of their aromatic character due to these kinds of substitution. CH2 Γ· substitnent attached to aromatic hydro
Crystal and molecular structures of the 4-(4'-N, N-dimethylaminophanyl)-3,5-dimethyl-t,7diphenyl-bis-pyrazolo[3,4-b;4',3'-e]pyridine (1) and 3,5-dimethyl-1,4,7-triphenyl-bifepyrazolo[3,4b;4',3'-e]pyridine (If) are reported, with R = 0.0505 and 0.0538, ~ly. Application of the HOMA model ~ to molecul