Pregled bibliografske jedinice broj: 296457
Molekular-Mechanics Calculations of the Geometries and Racemization Energies of N-Heteroarylpyrroles
Molekular-Mechanics Calculations of the Geometries and Racemization Energies of N-Heteroarylpyrroles // The Sixth International Conference on the Interfaces Among Matematics, Chemistry and Computer Science
Dubrovnik, Hrvatska, 1991. (poster, nije recenziran, sažetak, znanstveni)
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Naslov
Molekular-Mechanics Calculations of the Geometries and Racemization Energies of N-Heteroarylpyrroles
Autori
Mintas, Mladen ; Raos, Nenad ; Mannschreck, Albrecht
Vrsta, podvrsta i kategorija rada
Sažeci sa skupova, sažetak, znanstveni
Skup
The Sixth International Conference on the Interfaces Among Matematics, Chemistry and Computer Science
Mjesto i datum
Dubrovnik, Hrvatska, 24.06.1991. - 29.06.1991
Vrsta sudjelovanja
Poster
Vrsta recenzije
Nije recenziran
Ključne riječi
molekularno-mehanički proračuni; N-heteroarilpiroli
(molekular-mechanics calculations; N-heteroarylpyrroles)
Sažetak
The geometries and energies for ground and possible transition states of the quinolone (l) 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 eneries for interconversion of enantiomers (P)→ (M) in (l)– (4). However, the calculated potential energy differences do not correspond to measured differences in Gibbs energies. The fact was tentatively attributed to neglection of the entropy contribution to Gibbs energies.
Izvorni jezik
Engleski
Znanstvena područja
Kemija
POVEZANOST RADA
Ustanove:
Fakultet kemijskog inženjerstva i tehnologije, Zagreb
