Pregled bibliografske jedinice broj: 261762
The barrier height for automerization reaction of cyclobutadiene - The ab initio benchmark study
The barrier height for automerization reaction of cyclobutadiene - The ab initio benchmark study // Abstracts of the XVIII International Conference on Physical Organic Chemistry / Cyranski, M.K. ; Wozniak, K. ; Krygowski, T.M. (ur.).
Varšava: Conference Engine, 2006. str. 44-44 (predavanje, međunarodna recenzija, sažetak, znanstveni)
CROSBI ID: 261762 Za ispravke kontaktirajte CROSBI podršku putem web obrasca
Naslov
The barrier height for automerization reaction of cyclobutadiene - The ab initio benchmark study
Autori
Eckert-Maksić, Mirjana ; Vazdar, Mario ; Lischka, Hans ; Maksić, Zvonimir
Vrsta, podvrsta i kategorija rada
Sažeci sa skupova, sažetak, znanstveni
Izvornik
Abstracts of the XVIII International Conference on Physical Organic Chemistry
/ Cyranski, M.K. ; Wozniak, K. ; Krygowski, T.M. - Varšava : Conference Engine, 2006, 44-44
Skup
International Conference on Physical Organic Chemistry (18 ; 2006)
Mjesto i datum
Varšava, Poljska, 20.08.2006. - 25.08.2006
Vrsta sudjelovanja
Predavanje
Vrsta recenzije
Međunarodna recenzija
Ključne riječi
automerization reaction; cyclobutadiene; ab initio; MR-AQCC benchmark
Sažetak
The problem of the double bond flipping interconversion of the two equivalent ground state structures of cyclobutadiene (CBD) is addressed at the multireference average quadratic-coupled cluster (MR-AQCC) level of theory, which is capable of optimizing the structural parameters of the ground, transition and excited states on an equal footing. The barrier height involving both the electronic and zero point vibrational energy contributions is 6.3 kcal mol-1, which is higher than the best earlier theoretical estimate of 4.0 kcal mol-1.
Izvorni jezik
Engleski
Znanstvena područja
Kemija
POVEZANOST RADA
Ustanove:
Institut "Ruđer Bošković", Zagreb
