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DFT Study on The Structural Properties of Germacyclopropylidenoids
* 1, 2 , * 2
1  Department of Chemistry, University of Aksaray, TR-68100, Aksaray, Turkey
2  Laboratory of Computational Chemistry, Department of Chemistry, University of Balikesir, TR-10145, Balikesir, Turkey

Abstract: DFT (B3LYP) levels of theory using 6-31+G(d,p) basis set have been carried out to investigate the Isomeric structures, energies and properties of LiBr-germacyclopropylidenoids. The theoretical calculations depict that 1 ,3, and 5 have two stationary structures: germanoidal (G), and inverted (I). On the other hand, 2 and 4 have only one stationary structure, germanoidal (G). We also obtained no tetrahedral (T) structure as a minimum for all of the germacyclopropylidenoids. Inverted (I) forms are energetically more stable than germanoidal (G) forms for 3 and 5, whereas stability of germanoidal (G) form higher than inverted (I) form for 1. Moreover, natural bond orbitals (NBO), frontier molecular orbitals (FMO), and molecular electrostatic potential maps (MEP) were achieved in this computational study.
Keywords: DFT, germacyclopropylidenoids, reactive intermediates