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Pregled bibliografske jedinice broj: 323691

Stochastic Search for Isomers of the sec-Butyl Cation

Vrček, Valerije; Kronja, Olga; Saunders, Martin
Stochastic Search for Isomers of the sec-Butyl Cation // Journal of Chemical Theory and Computations, 3 (2007), 3; 1223-1230 (međunarodna recenzija, članak, znanstveni)

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Naslov
Stochastic Search for Isomers of the sec-Butyl Cation

Autori
Vrček, Valerije ; Kronja, Olga ; Saunders, Martin

Izvornik
Journal of Chemical Theory and Computations (1549-9618) 3 (2007), 3; 1223-1230

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

Ključne riječi
dft; mp2; coupled cluster; PES exploration; stochastic search; carbocation; NMR

Sažetak
Stochastic search procedure for locating energy minimum structures was applied to the sec-butyl cation. A previously unreported structure 3' with strong H-hyperconjugative stabilization of the carbocation center was found at several levels of theory (HF, B3LYP, and MP2). The theoretical equilibrium isotope effect (EIE) for the monodeutero isotopomer of 3' (Keq = 1.4 ; t = -130 C) indicates that the new structure is likely to be largely responsible for the experimentally observed EIE.

Izvorni jezik
Engleski

Znanstvena područja
Kemija



POVEZANOST RADA

Projekti:
006-0982933-2963 - Skala stabilnosti karbokationa, njihove strukture i biomimetska pregrađivanja (Kronja, Olga, MZOS ) ( CroRIS)

Ustanove:
Farmaceutsko-biokemijski fakultet, Zagreb

Profili:

Avatar Url Olga Kronja (autor)

Avatar Url Valerije Vrček (autor)

Poveznice na cjeloviti tekst rada:

Pristup cjelovitom tekstu rada pubs.acs.org

Citiraj ovu publikaciju:

Vrček, Valerije; Kronja, Olga; Saunders, Martin
Stochastic Search for Isomers of the sec-Butyl Cation // Journal of Chemical Theory and Computations, 3 (2007), 3; 1223-1230 (međunarodna recenzija, članak, znanstveni)
Vrček, V., Kronja, O. & Saunders, M. (2007) Stochastic Search for Isomers of the sec-Butyl Cation. Journal of Chemical Theory and Computations, 3 (3), 1223-1230.
@article{article, author = {Vr\v{c}ek, Valerije and Kronja, Olga and Saunders, Martin}, year = {2007}, pages = {1223-1230}, keywords = {dft, mp2, coupled cluster, PES exploration, stochastic search, carbocation, NMR}, journal = {Journal of Chemical Theory and Computations}, volume = {3}, number = {3}, issn = {1549-9618}, title = {Stochastic Search for Isomers of the sec-Butyl Cation}, keyword = {dft, mp2, coupled cluster, PES exploration, stochastic search, carbocation, NMR} }
@article{article, author = {Vr\v{c}ek, Valerije and Kronja, Olga and Saunders, Martin}, year = {2007}, pages = {1223-1230}, keywords = {dft, mp2, coupled cluster, PES exploration, stochastic search, carbocation, NMR}, journal = {Journal of Chemical Theory and Computations}, volume = {3}, number = {3}, issn = {1549-9618}, title = {Stochastic Search for Isomers of the sec-Butyl Cation}, keyword = {dft, mp2, coupled cluster, PES exploration, stochastic search, carbocation, NMR} }

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

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  • Chemical Abstracts

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