Pregled bibliografske jedinice broj: 316214
Estimating the pi-bond energies and the stabilities of oxy-substituted carbocations
Estimating the pi-bond energies and the stabilities of oxy-substituted carbocations // Journal of Molecular Structure - Theochem, 811 (2007), 1-3; 355-359 (međunarodna recenzija, članak, znanstveni)
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Naslov
Estimating the pi-bond energies and the stabilities of oxy-substituted carbocations
Autori
Kouskoulli, M. A. ; Smith, David M. ; Nicolaides, A. V.
Izvornik
Journal of Molecular Structure - Theochem (0166-1280) 811
(2007), 1-3;
355-359
Vrsta, podvrsta i kategorija rada
Radovi u časopisima, članak, znanstveni
Ključne riječi
pi bond energy; carbocation
Sažetak
Hydroxy-substituted methyl cations CHn(OH)3-n, n = 1– 3 have been studied with the B3LYP/6-31G* and G3B3 levels of theory. Their relative stabilities have been estimated with isodesmic and isogyric reactions. Increased degree of substitution increases the stability of the cation, but, due to competition among the OH groups, this does not occur in a linear fashion. The pi-bond energies are estimated as approximately 78, 55 and 43 kcal/mol per OH group for 1, 2 and 3, respectively.
Izvorni jezik
Engleski
Znanstvena područja
Kemija
POVEZANOST RADA
Projekti:
098-0982933-2937 - Računalno proučavanje strukture i funkcije proteina (Smith, David Matthew, MZOS ) ( CroRIS)
Ustanove:
Institut "Ruđer Bošković", Zagreb
Profili:
David Matthew Smith
(autor)
Citiraj ovu publikaciju:
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
