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Pregled bibliografske jedinice broj: 251125

Automerization reaction of cyclobutadiene and its barrier height - An ab initio benchmark multireference average-quadratic coupled cluster study


Eckert-Maksić, Mirjana; Vazdar, Mario; Barbatti, Mario; Lischka, Hans; Maksić, Zvonimir B.
Automerization reaction of cyclobutadiene and its barrier height - An ab initio benchmark multireference average-quadratic coupled cluster study // Journal of Chemical Physics, 125 (2006), 6. (međunarodna recenzija, članak, znanstveni)


CROSBI ID: 251125 Za ispravke kontaktirajte CROSBI podršku putem web obrasca

Naslov
Automerization reaction of cyclobutadiene and its barrier height - An ab initio benchmark multireference average-quadratic coupled cluster study

Autori
Eckert-Maksić, Mirjana ; Vazdar, Mario ; Barbatti, Mario ; Lischka, Hans ; Maksić, Zvonimir B.

Izvornik
Journal of Chemical Physics (0021-9606) 125 (2006), 6;

Vrsta, podvrsta i kategorija rada
Radovi u časopisima, članak, znanstveni

Ključne riječi
cyclobutadiene; multireference coupled cluster study; automerization reaction

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. This result is confirmed by including into the reference space the orbitals of the CC σ bonds beyond the standard π orbital space. It places the present value into the middle of the range of the measured data (1.6 – 10 kcal mol-1). An adiabatic singlet-triplet (S-T) energy gap of 7.4 kcal mol-1 between the transition state 1B1g and the first triplet 3A2g state is obtained. A low barrier height for the CBD automerization and a small DE (3A2g, TS) gap bear some relevance on the highly pronounced reactivity of CBD, which is briefly discussed.

Izvorni jezik
Engleski

Znanstvena područja
Kemija



POVEZANOST RADA


Projekti:
0098056
0098058

Ustanove:
Institut "Ruđer Bošković", Zagreb

Profili:

Avatar Url Mirjana Maksić (autor)

Avatar Url Zvonimir Maksić (autor)

Avatar Url Mario Vazdar (autor)


Citiraj ovu publikaciju:

Eckert-Maksić, Mirjana; Vazdar, Mario; Barbatti, Mario; Lischka, Hans; Maksić, Zvonimir B.
Automerization reaction of cyclobutadiene and its barrier height - An ab initio benchmark multireference average-quadratic coupled cluster study // Journal of Chemical Physics, 125 (2006), 6. (međunarodna recenzija, članak, znanstveni)
Eckert-Maksić, M., Vazdar, M., Barbatti, M., Lischka, H. & Maksić, Z. (2006) Automerization reaction of cyclobutadiene and its barrier height - An ab initio benchmark multireference average-quadratic coupled cluster study. Journal of Chemical Physics, 125 (6).
@article{article, year = {2006}, pages = {064310}, keywords = {cyclobutadiene, multireference coupled cluster study, automerization reaction}, journal = {Journal of Chemical Physics}, volume = {125}, number = {6}, issn = {0021-9606}, title = {Automerization reaction of cyclobutadiene and its barrier height - An ab initio benchmark multireference average-quadratic coupled cluster study}, keyword = {cyclobutadiene, multireference coupled cluster study, automerization reaction} }
@article{article, year = {2006}, pages = {064310}, keywords = {cyclobutadiene, multireference coupled cluster study, automerization reaction}, journal = {Journal of Chemical Physics}, volume = {125}, number = {6}, issn = {0021-9606}, title = {Automerization reaction of cyclobutadiene and its barrier height - An ab initio benchmark multireference average-quadratic coupled cluster study}, keyword = {cyclobutadiene, multireference coupled cluster study, automerization reaction} }

Časopis indeksira:


  • Current Contents Connect (CCC)
  • Web of Science Core Collection (WoSCC)
    • Science Citation Index Expanded (SCI-EXP)
    • SCI-EXP, SSCI i/ili A&HCI
  • Scopus


Uključenost u ostale bibliografske baze podataka::


  • Chemical Abstracts





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