“School of Nano-Sciences”
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| Paper IPM / Nano-Sciences / 8139 |
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In this work, the proton transfer between carbon acids and amine bases was investigated using computational methods. The effect of substitutions on interaction between 1-nitro-
1-(4-nitropenyl) alkanes with R=H, CH3 and TBD (1-5-7-triazabicyclo [4, 4, 0] dec-5-ene) was investigated. The solvent effects on proton transfer reaction between 1-nitro-1-(4-nitropenyl) alkanes in which R=H, CH3 and TBD have been calculated in acetonitrile,water solvents. The products of proton transfer reactions between c-acids and strongorganic bases MTBD (7-methyl-1-5-7-triazabicyclo [4, 4, 0] dec-5-ene) are dissociated into free ions while those of the TBD reaction contained a comparable amount of ions
and ion pairs. In addition, the free energy of activation for proton transfer reaction between c-acids with R=H, CH3 and TBD was calculated. The intermolecular hydrogen
bonding formation between 4-nitropenylnitromethane and TBD was investigated using Hartree-Fock method, Density Functional Theory (DFT) and Ätoms in Molecules(AIM)" theory. The effects of hydrogen bonding on structural parameters of model systems were also studied. The results are in agreement with the results of AIM theory.
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