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- W2531694675 abstract "The most characteristic structures of hydrogenbonded (H 2 SO 4 ) 2 , H 2 SO 4 -dimethylformamide (DMF) and (H2SO4)2-DMF complexes are obtained by means of B3LYP/ccpVQZ. The changes in the geometric parameters of the complexes are analyzed and the energy values of the intermolecular interaction are estimated. The electronic mechanism for the formation of hydrogen bonds between molecules is consid� ered. It is shown that complexes of (H2SO4)2-DMF composition are more energystable than complex with one H 2 SO 4 molecule. It is established that molecular complexes with very strong hydrogen bonds and com� plexes with proton transfer can be formed between an acid dimer and N,Ndimethylformamide. It is con� cluded that protons can be transferred in the gas phase in (H2SO)2-DMF, where the molecules in (H2SO4)2 are bound by three hydrogen bonds." @default.
- W2531694675 created "2016-10-21" @default.
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- W2531694675 date "2013-01-01" @default.
- W2531694675 modified "2023-10-12" @default.
- W2531694675 title "Quantum Chemical Calculations of the Structure of HydrogenBonded Sulfuric Acid-Dimethylformamide Complexes" @default.
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