Automerization of Cyclobutadiene and its Barrier Height-An Ab Initio Study (CROSBI ID 508568)
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Podaci o odgovornosti
Vazdar, Mario ; Eckert-Maksic, Mirjana ; Barbatti, M. ; Lischka, H, ; Maksic, Zvonimir B.
engleski
Automerization of Cyclobutadiene and its Barrier Height-An Ab Initio 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
34-34.
2005.
objavljeno
Podaci o matičnoj publikaciji
Podaci o skupu
Central European Symposium on Theoretical Chemistry
predavanje
25.09.2005-30.09.2005
Staré Hory, Slovačka