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The barrier height for automerization reaction of cyclobutadiene - The ab initio benchmark study


Eckert-Maksić, Mirjana; Vazdar, Mario; Lischka, Hans; Maksić, Zvonimir
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.).
Warshaw: Conference Engine, 2006. str. 44-44 (predavanje, međunarodna recenzija, sažetak, znanstveni)


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. - Warshaw : Conference Engine, 2006, 44-44

Skup
International Conference on Physical Organic Chemistry (18 ; 2006)

Mjesto i datum
Varšava, Poljska, 20.-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


Projekt / tema
0098056
0098058

Ustanove
Institut "Ruđer Bošković", Zagreb

Profili:

Avatar Url Zvonimir Maksić (autor)

Avatar Url Mirjana Maksić (autor)

Avatar Url Mario Vazdar (autor)

Citiraj ovu publikaciju

Eckert-Maksić, Mirjana; Vazdar, Mario; Lischka, Hans; Maksić, Zvonimir
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.).
Warshaw: Conference Engine, 2006. str. 44-44 (predavanje, međunarodna recenzija, sažetak, znanstveni)
Eckert-Maksić, M., Vazdar, M., Lischka, H. & Maksić, Z. (2006) The barrier height for automerization reaction of cyclobutadiene - The ab initio benchmark study. U: Cyranski, M., Wozniak, K. & Krygowski, T. (ur.)Abstracts of the XVIII International Conference on Physical Organic Chemistry.
@article{article, year = {2006}, pages = {44-44}, keywords = {automerization reaction, cyclobutadiene, ab initio, MR-AQCC benchmark}, title = {The barrier height for automerization reaction of cyclobutadiene - The ab initio benchmark study}, keyword = {automerization reaction, cyclobutadiene, ab initio, MR-AQCC benchmark}, publisher = {Conference Engine}, publisherplace = {Var\v{s}ava, Poljska} }