Pregled bibliografske jedinice broj: 210166
Molecular Mechanics Calculation of the Geometry and Racemization Energies of Sterically Hindered N-Aryl- and N-Heteroarylpyrroles
Molecular Mechanics Calculation of the Geometry and Racemization Energies of Sterically Hindered N-Aryl- and N-Heteroarylpyrroles // Croatica chemica acta, 63 (1993), 893-899 (međunarodna recenzija, članak, znanstveni)
CROSBI ID: 210166 Za ispravke kontaktirajte CROSBI podršku putem web obrasca
Naslov
Molecular Mechanics Calculation of the Geometry and Racemization Energies of Sterically Hindered N-Aryl- and N-Heteroarylpyrroles
Autori
Raos, Nenad ; Mintas, Mladen
Izvornik
Croatica chemica acta (0011-1643) 63
(1993);
893-899
Vrsta, podvrsta i kategorija rada
Radovi u časopisima, članak, znanstveni
Ključne riječi
N-aryl- and N-heteroarylpyrroles; molecular mechanics calculation; racemization energies
Sažetak
The geometries and energies for ground and possible transition states of sterically hindered N-arylpyrrole (1) and N-heteroarylpyrroles (2) and (3) were studied by the molecular mechanics method. The racemization energy and the most probable transition state for interconversion of enantiomers (P)=(M) in (1)-(3) were estimated from the calculated energy difference between ground and the lowest transition state. The calculated potential energy differences gave the order V#(2)<V#(3)< V#(1) which is in accord with experimental findings and qualitative reasoning.
Izvorni jezik
Engleski
Znanstvena područja
Kemija
POVEZANOST RADA
Ustanove:
Institut za medicinska istraživanja i medicinu rada, Zagreb,
Fakultet kemijskog inženjerstva i tehnologije, Zagreb
Citiraj ovu publikaciju:
Časopis indeksira:
- Current Contents Connect (CCC)
- Web of Science Core Collection (WoSCC)
- Science Citation Index Expanded (SCI-EXP)
- SCI-EXP, SSCI i/ili A&HCI
