Naslov
Bond-stretch isomerism in 1, 3-disilabicyclo[1.1.0]butane by the computational chemistry approach

Autori
Pavošević, Fabijan ; Eckert-Maksić, Mirjana ; Maksić, Zvonimir B.

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

Izvornik
Ninth Triennial Congress of the World Association ot Theoretical and Computational Chemists / Yáñez, Manuel ; Mó, Otilia - Santiago de Compostela, 2011

Skup
Ninth Triennial Congress of the World Association ot Theoretical and Computational Chemists

Mjesto i datum
Santiago de Compostela, Španjolska, 17.07.2011. - 22.07.2011

Vrsta sudjelovanja
Poster

Vrsta recenzije
Međunarodna recenzija

Ključne riječi
bond-stretch isomerism; 1; 3-disiabicyclo[1.1.0]butane; CASPT2 calculations

Sažetak
Bond-stretch isomerism, as defined by Roald Hoffmann, implies that two forms of the same molecule differ only in the length(s) of a single or several bonds, other structural parameters remaining unchanged. In this work we examine a possible pair of the bond-stretch isomers formed by 1, 3-disiabicyclo[1.1.0]butane and its partner with broken central Si(1)-Si(3) bond. It was found that 1 and 2 are the bond-stretch isomers, but in a non-strict sense, because some bond angles are changed to some extent. The dominant structural difference lies, however, in the distance between central bridgehead atoms Si(1) and Si(3). Two transition pathways and transition structures were indentified leading from 1 to 2.

Izvorni jezik
Engleski

Znanstvena područja
Kemija

POVEZANOST RADA