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Ab-initio Study on the Stabilities and Structures of Monosilacyclopropylidenoids
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1  Laboratory of Computational Chemistry, Department of Chemistry, University of Balikesir, TR-10145, TURKEY
2  Department of Chemistry, University of Aksaray, TR-68100, Aksaray, Turkey

Abstract: Ab-initio levels of theory using 6-31+G(d,p) basis set have been carried out to investigate the Isomeric structures, energies and properties of mononsilacyclopropylidenoids, C2H4SiMX (where M= Na or Li, and X= F, Cl or Br). The theoretical calculations depict that each of them has three stationary structures: silacyclopropylidenoid (S), tetrahedral (T), and inverted (I). All of the silacyclopropylidenoid (S) forms are energetically more stable than others except for S-LiF, whereas all of the tetrahedral (T) forms are the most unstable ones except for T-NaF. Energy differences between S, T, and I forms range from 0.60 to 8.70 kcal/mol. Moreover, natural bond orbitals (NBO), and frontier molecular orbitals (FMO) were achieved in this computational study.
Keywords: Ab-initio, reactive intermediates, theoretical computations