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• W2073997470 startingPage "1168" @default.
• W2073997470 abstract "Quantum mechanical methods have been employed to investigate the structural and spectroscopic properties of the novel trisilylsilylcyanide and trigermylgermylcyanide isolated molecules, in C3v symmetry, in the gas phase. The levels of theory used are DFT and MP2, the functional employed for the DFT method is B3LYP and the basis set used for all atoms is 6-311G(d, p). En route, the structures of these compounds have been analysed using the natural bond orbital approach. The latter confirms the presence of all single bonds and the only triple bond, namely, the CN bond, in both of these molecules. Substituting silicon and germanium for carbon in the parent molecule, trimethylmethylcyanide, leave the bond length CN almost invariant. Both the ab initio methods used perform satisfactorily when the predicted parameters from the two methods are compared. All the normal modes of vibrations were assigned to one of the 11 types of motion namely X–C stretch, X–X stretch, CN stretch, X–H stretch, X–X–C bend, X–X–X bend, X–CN bend, H–X–H bend, XH3 rock, XH3 def and XH3 twist (X = Si or Ge). An interesting outcome of this work is that the HOMO–LUMO energy gap decreases from trimethylmethylcyanide to trigermylgermylcyanide. Since these compounds have not yet been synthesised, we have successfully compared the predicted parameters with related molecules for which results have been published in the literature." @default.
• W2073997470 created "2016-06-24" @default.
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• W2073997470 date "2010-02-01" @default.
• W2073997470 modified "2023-09-26" @default.
• W2073997470 title "Quantum mechanical study of the structure and spectroscopic characterisation of the novel trisilylsilylcyanide and trigermylgermylcyanide in the gas phase" @default.
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• W2073997470 doi "https://doi.org/10.1016/j.poly.2009.12.010" @default.
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