Simulating the proton transfer reaction in the phosphoric acid-N,N-dimethylformamide system by means of the AM1 semiempirical method |
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| Authors: | I V Fedorova M G Kiselev L P Safonova |
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| Institution: | 1.Ivanovo State University of Chemical Technology,Ivanovo,Russia;2.Institute of Solution Chemistry,Russian Academy of Sciences,Ivanovo,Russia |
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| Abstract: | Using the AM1 semiempirical method, we calculate the energy profile of the proton transfer reaction during the formation of
a hydrogen bond between molecules of phosphoric acid (H3PO4) and N,N-dimethylformamide (DMFA) in both gas and liquid phases. The energy barriers of the reaction transition are estimated.
The changes in the geometric parameters of hydrogen bonds and the intermolecular interaction energy of H3PO4-DMFA and (H3PO4)2-DMFA complexes during the transition from the gas phase into the solution are analyzed. |
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