Previous Article in event
Previous Article in session
Next Article in event
Next Article in session
Structural Investigations of Substituted Silacyclopropylidenoids through Computational Techniques
Published:
31 October 2013
by MDPI
in The 17th International Electronic Conference on Synthetic Organic Chemistry
session Computational Chemistry
Abstract: The "ab initio" (MP2) level of theory using 6-311+G(d,p) basis set has been carried out to explore the isomeric structures, energies, and properties of substitued (-H, -CH3, -SiH3, -OH) LiBr-silacyclopropylidenoids. The resulting isomeric structures of LiBr-silacyclopropylidenes reveal three stationary structures: silylenoidal (S), inverted (I), and tetrahedral (T). The theoretical calculations indicate that all substituted LiBr-silacyclopropylidenoids have silylenoidal (S), inverted (I), and tetrahedral (T) forms except –OH substituted silylenoid. Interestingly we have obtained no tetrahedral structure as a minimum for the –OH substituted structure. The silylenoidal forms energetically more stable than the inverted (I) and tetrahedral (T) forms, whereas stability of the tetrahedral (T) forms for the title structures lower than the inverted (I) and silylenoidal (S) forms.
Keywords: silacyclopropylidenoids, ab initio
