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New arguments against the charge transfer mechanism in the hydrogen transfer reaction between nitromethane and hydrogen sulphide
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1  Lobachevsky State University of Nizhni Novgorod


In our recent work we have made a conclusion that in the radical reaction between nitromethane and hydrogen sulphide the formation of the anion-radical does not happen. This conclusion was not expected due to oposite results that can be found in many experimental papers describing the similiar reactions with nitronaphtalene and amines. So, the additional research has been made using RT-TDDFT simulation at the PBE0/6-311++G** theory level. The simulation has shown no charge oscillations between reactants, that can be interpreted as an argument against the charge transfer mechanism. The study of correlation between solvent polarity and energetic parameters of reaction has been made using the SMD and COSMO above the DFT PBE0/6-311++G** calculation has shown non-polar nature of the reaction, that also might be used as an argument against the anion-radical formation mechanism.

Keywords: charge transfer, nitrocompounds, triplet state, sulphide, RT-TDDFT