Pregled bibliografske jedinice broj: 360577
Quantum Chemical Calculations of Substituent Effects on the 1, 5-Hydride Shift in 2, 6-Dimethylheptyl-2-Cations
Quantum Chemical Calculations of Substituent Effects on the 1, 5-Hydride Shift in 2, 6-Dimethylheptyl-2-Cations // 8th European Symposium on Organic Reactivity (ESOR-8) : Abstracts
Cavtat, Hrvatska, 2001. str. PA55-PA55 (poster, međunarodna recenzija, sažetak, znanstveni)
CROSBI ID: 360577 Za ispravke kontaktirajte CROSBI podršku putem web obrasca
Naslov
Quantum Chemical Calculations of Substituent Effects on the 1, 5-Hydride Shift in 2, 6-Dimethylheptyl-2-Cations
Autori
Vinković Vrček, Ivana ; Vrček, Valerije ; Siehl, H.-U.
Vrsta, podvrsta i kategorija rada
Sažeci sa skupova, sažetak, znanstveni
Izvornik
8th European Symposium on Organic Reactivity (ESOR-8) : Abstracts
/ - , 2001, PA55-PA55
Skup
European Symposium on Organic Reactivity (8 ; 2001)
Mjesto i datum
Cavtat, Hrvatska, 01.09.2001. - 06.09.2001
Vrsta sudjelovanja
Poster
Vrsta recenzije
Međunarodna recenzija
Ključne riječi
hydride shift; ab initio; MP2; carbocations
Sažetak
We have employed a quantum chemical calculations, based on the DFT-hybrid theory, to address these questions for the 1, 5-hydride shift in 2, 6-dimethylheptyl-2-cations with various substituents at the C4 position. An unsymmetrically hydrido-bridged carbocation was located as the transition state structure. Therefore, the potential energy profile for 1, 5-hydride shifts has three potential-wells that correspond to two equivalent structures and a symmetrically bridged intermediate, and two maxima which correspond to the partially bridged transition state structure.
Izvorni jezik
Engleski
Znanstvena područja
Kemija
POVEZANOST RADA
Ustanove:
Farmaceutsko-biokemijski fakultet, Zagreb
