Pregled bibliografske jedinice broj: 323690
DFT study of rearrangements in cyclopentylheptenyl carbocations
DFT study of rearrangements in cyclopentylheptenyl carbocations // International Journal of Quantum Chemistry, 107 (2007), 8; 1772-1781 (međunarodna recenzija, članak, znanstveni)
CROSBI ID: 323690 Za ispravke kontaktirajte CROSBI podršku putem web obrasca
Naslov
DFT study of rearrangements in cyclopentylheptenyl carbocations
Autori
Vrček, Valerije
Izvornik
International Journal of Quantum Chemistry (0020-7608) 107
(2007), 8;
1772-1781
Vrsta, podvrsta i kategorija rada
Radovi u časopisima, članak, znanstveni
Ključne riječi
DFT calculation; carbocation; sterol biosynthesis; reaction mechanism; biomimetic rearrangement
Sažetak
Carbocation rearrangements relevant to sterol biosynthesis were investigated computationally by using the model cyclopentylheptenyl carbocations 1A and 1B. Five different rearrangement pathways of these equilibrating cations were located at the potential energy surface (PES), all calculated at the B3LYP/6-31G(d) level of theory. Each of these five distinct pathways differs from previous mechanistic proposals, and each involves new and unusual intermediates.
Izvorni jezik
Engleski
Znanstvena područja
Kemija
POVEZANOST RADA
Projekti:
006-0982933-2963 - Skala stabilnosti karbokationa, njihove strukture i biomimetska pregrađivanja (Kronja, Olga, MZOS ) ( CroRIS)
Ustanove:
Farmaceutsko-biokemijski fakultet, Zagreb
Profili:
Valerije Vrček
(autor)
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
- Scopus
Uključenost u ostale bibliografske baze podataka::
- Chemical Abstracts
