The barrier height for automerization reaction of cyclobutadiene - The ab initio benchmark study (CROSBI ID 520391)
Prilog sa skupa u zborniku | sažetak izlaganja sa skupa | međunarodna recenzija
Podaci o odgovornosti
Eckert-Maksić, Mirjana ; Vazdar, Mario ; Lischka, Hans ; Maksić, Zvonimir
engleski
The barrier height for automerization reaction of cyclobutadiene - The ab initio benchmark study
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.
automerization reaction; cyclobutadiene; ab initio; MR-AQCC benchmark
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Podaci o prilogu
44-44.
2006.
objavljeno
Podaci o matičnoj publikaciji
Abstracts of the XVIII International Conference on Physical Organic Chemistry
Cyranski, M.K. ; Wozniak, K. ; Krygowski, T.M.
Varšava: Conference Engine
Podaci o skupu
International Conference on Physical Organic Chemistry (18 ; 2006)
predavanje
20.08.2006-25.08.2006
Varšava, Poljska