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Dynamic processes in N-acylated 1,2-dihydro-2,2,4-trimethylbenzo(h)quinoline: A comparative study by NMR spectroscopy and quantum chemistry

✍ Scribed by Jaan Leis; Karel D. Klika; Kalevi Pihlaja; Mati Karelson

Publisher
Elsevier Science
Year
1999
Tongue
French
Weight
461 KB
Volume
55
Category
Article
ISSN
0040-4020

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✦ Synopsis

The results of conformational studies on several N-acyl derivatives of 1,2-dihydro-2,2,4trimethylbenzo(h)quinoline are reported. A comparative study by NMR spectroscopy and semiempirical quantum chemical modelling using the AMi SCF method revealed that the nitrogen atom is pyramidal with a substantial out-of-plane torsion of the acyl group and that the molecules adopt the E conformation in the ground state. Also, the IH NMR signals revealed the interconversion of a pair of enantiomers for all compounds studied, with AG* in the range 56.1-74.1 kJ mol l. A good correlation exists between the experimental AG* values and the energy barriers, E,t, predicted by the semiempirical AMI SCF model.

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