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

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.

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

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