Events The 15th International Electronic Conference on Synthetic Organic Chemistry

Event submissions

Published

This submission belongs to the session e. Computational Chemistry of the event The 15th International Electronic Conference on Synthetic Organic Chemistry

Published date

31 Oct, 2011

Citation

Akın Azizoglu, Cem Burak Yildiz, Ab-initio Study on the Stabilities and Structures of Monosilacyclopropylidenoids, in Proceedings of The 15th International Electronic Conference on Synthetic Organic Chemistry, 1 November–30 November 2011, MDPI: Basel, Switzerland, doi: 10.3390/ecsoc-15-00701

Facebook

Twitter

Ab-initio Study on the Stabilities and Structures of Monosilacyclopropylidenoids

Akın Azizoglu ¹

Cem Burak Yildiz ^1,2

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

Preparation of 4-Azido-2,6-diflurophenol Acetate, a Click Reagent

Synthesis of Triethylammonium 4-Aryl-3,5-dicyano-6-oxo-1,4,5,6-tetrahydropyridine-2-olates: 1-Cyanoacetyl-3,5-dimethylpyrazole as an Effective Alternative to Cyanoacetic Ester in Guareschi Reaction