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Molecular-mechanics calculations of the geometry and racemization energies of an N-aryl-2(1H)-quinolone and N-aryl-4-pyridones

Mintas, M., Raos, N. and Mannschreck, Albrecht (1991) Molecular-mechanics calculations of the geometry and racemization energies of an N-aryl-2(1H)-quinolone and N-aryl-4-pyridones. Journal of mathematical chemistry 8 (1), pp. 207-216.

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Abstract

The geometries and energies for ground and possible transition states of the quinolone (1) and pyridones (2)–(4) were calculated by the molecular-mechanics method. The calculated energy differences between ground and the lowest transition state are in good correlation (r = 0.994) with the corresponding experimental racemization energies for interconversion of enantiomers (P) rlhar (M) in (1) – ...

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Item type:Article
Date:1991
Institutions:Chemistry and Pharmacy > Institut für Organische Chemie > Alumni or Retired Professors > Prof.Dr. Mannschreck
Identification Number:
ValueType
10.1007/BF01166937DOI
Dewey Decimal Classification:500 Science > 540 Chemistry & allied sciences
Status:Published
Refereed:Unknown
Created at the University of Regensburg:Unknown
Item ID:18544
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