Pregled bibliografske jedinice broj: 210142
Molecular Mechanics Calculation of the Geometry and Racemization Energies of an N-Aryl-2(1H)Quinolone and N-Aryl-4-pyridones
Molecular Mechanics Calculation of the Geometry and Racemization Energies of an N-Aryl-2(1H)Quinolone and N-Aryl-4-pyridones // Journal of mathematical chemistry, 8 (1991), 207-216 (međunarodna recenzija, članak, znanstveni)
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Naslov
Molecular Mechanics Calculation of the Geometry and Racemization Energies of an N-Aryl-2(1H)Quinolone and N-Aryl-4-pyridones
Autori
Mintas, Mladen ; Raos, Nenad ; Mannschreck, Albrecht
Izvornik
Journal of mathematical chemistry (0259-9791) 8
(1991);
207-216
Vrsta, podvrsta i kategorija rada
Radovi u časopisima, članak, znanstveni
Ključne riječi
N-Aryl-2(1H)Quinolone; N-Aryl-4-pyridones; molecular-mechanics calculations; racemization energies
Sažetak
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 correspondidng experimental racemization energies for interconversion of enantiomers (P)=(M) in (1)-(4). However, the calculated potential energy differencies do not correspond to measured differences in Gibbs energies. The fact was tentatively atributed to negelction of the entropy contribution to Gibbs energies.
Izvorni jezik
Engleski
Znanstvena područja
Kemija
POVEZANOST RADA
Ustanove:
Fakultet kemijskog inženjerstva i tehnologije, Zagreb
Citiraj ovu publikaciju:
Časopis indeksira:
- Current Contents Connect (CCC)
- Web of Science Core Collection (WoSCC)
- SCI-EXP, SSCI i/ili A&HCI
- Scopus
