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1 Polish Journal of Chemistry

1 2002

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Angular Group Induced Bond Alternation (AGIBA). Part VIII. Crystal and Molecular Structure of 2,3,6,7-Tetrahydro-1H,5H-pyrido{3,2,1-ij]quinoline-9-carbaldehyde(E,E)-azine. A Competition Between the AGIBA and the Through Resonance Effects

Krygowski T., Findebka E., Anulewicz-Ostrowska R., Nowacki J.

Polish Journal of Chemistry

2002

Vol. 76 / nr 9

1249-1254

Low temperature (100 K) X-ray diffraction study of 2,3,6,7-tetrahydro-1H,5H-pyrido[ 3,2,1-ij]quinoline-9-carbaldehyde(E,E)-azine provided the molecular geometry allowing to study a competition between the AGIBA and through resonance effects. The simplified derivatives, for which geometry was obtained by optimization at B3LYP/6- 311G** level of theory, supported the results for the title compound and the conclusion that the AGIBA effect and the through resonance may exist simultaneously in systems with appropriate substituents.