Naslov
Computational study of the isomerization of silyl-substituted vinyl cations

Autori
Čičak, Helena ; Mihalić, Zlatko

Vrsta, podvrsta i kategorija rada
Sažeci sa skupova, sažetak, znanstveni

Izvornik
Book of abstracts, The 2nd Opatija Meeting on Computational Solutions in the Life Sciences / Babić, Darko ; Došlić, Nađa ; Smith, David ; Tomić, Sanja ; Vlahoviček, Kristian - Zagreb : Centre of Computational Solutions in the Life Sciences, 2007

ISBN
978-953-6690-69-5

Skup
The 2nd Opatija Meeting on Computational Solutions in the Life Sciences

Mjesto i datum
Opatija, Hrvatska, 04.09.2007. - 09.09.2007

Vrsta sudjelovanja
Poster

Vrsta recenzije
Nije recenziran

Ključne riječi
silyl-substituted vinyl cations; isomerization; potential energy surface

Sažetak
The aim of this work is to explore the part of the potential energy surfaces of silyl-substituted vinyl cations Me3SiC2RH+ (R = H, Me, SiMe3), which includes vinyl and silaallyl isomers and related transition structures, by quantum-chemical calculations. Our investigation has shown some new characteristics of these potential energy surfaces, not previously observed for H3SiC2H2+, which include new structural isomers (minima) and strong dependence of calculation method and/or basis set used.

Izvorni jezik
Engleski

Znanstvena područja
Kemija

POVEZANOST RADA