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Organo-Germylenes: Structures, Electron Affinities and Singlet-Triplet Gaps of the Ge(CH3)2, CH3GeSiH3, CH3GeGeH3, XGeCY3 (X; Y = H, F, Cl, Br) Species
Published:
22 October 2010
by MDPI
in The 14th International Electronic Conference on Synthetic Organic Chemistry
session Computational Chemistry
Abstract: A systematic investigation of the Ge(CH3)2, CH3GeSiH3, CH3GeGeH3, XGeCY3 (X; Y = H, F, Cl, Br) species was carried out using the DFT functionals BLYP, B3LYP and BHHLYP. Predicted are the singlet-triplet energy gaps and four types of neutral-anion separations: adiabatic electron affinity (EAad), zero-point vibrational energy corrected EAad(ZPVE), vertical electron affinity (EAvert), and vertical detachment energy (VDE). The basis sets used for all atoms are of double-ζ plus polarization quality with additional s- and p-type diffuse functions denoted DZP++. The geometries are fully optimized with each functional independently. Vibrational frequency analyses are performed to compute zero-point energy corrections and to determine the nature of the stationary points. The EAad(ZPVE) values (eV) obtained with the BHLYP functional is Ge(CH3)2 = 0.46 eV, CH3GeSiH3 = 1.22 eV and CH3GeGeH3 = 1.26 eV, and FGeCCl3 = 1.66 eV. The singlet-triplet splittings range from 1.28 eV (HGeCF3) to 2.22 eV (FGeCCl3). The XGeCY3 (Y = Br) species are most often characterized by three-membered cyclic systems involving the divalent germanium atom, the carbon atom and a halogen atom. The predicted results are helpful for the synthesis, characterizations, and applications of these germylene derivatives.
