Structure of orthophosphoric Acid-N,N-dimethylformamide complexes |
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| Authors: | Fedorova I. V. Krishtal S. P. Kiselev M. G. Safonova L. P. |
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| Affiliation: | 1.Institute of Chemistry of Solutions,Russian Academy of Sciences,Ivanovo,Russia;2.Ivanovo State University for Chemistry and Technology,Ivanovo,Russia |
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| Abstract: | Ab initio calculations weere used to obtain the characteristics of the most stable configurations of the (H3PO4)2, DMFA-H3PO4, and DMFA-(H3PO4)2 complexes in a vacuum. The changes in the geometric parameters in this series of complexes were analyzed and the energies of intermolecular interactions were estimated. The DMFA-(H3PO4)2 complex was found to be most stable. It was established that the hydrogen bond between the DMFA and H3PO4 molecules is formed with the participation of both lone pairs of the oxygen atom of the DMFA molecule. |
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