Abstract
Quantum chemical calculations of structure and energies of various H-bonded complexes of phosphoric, phosphorous and methylphosphonic acids and their dimers with dimethylsulfoxide (DMSO), i.e., (acid) n –DMSO and acid–(DMSO) m for n = 1, 2 and m = 2, 3 have been carried out. The polar solvent effect is taken into account by using the CPCM model. It has been found that in DMSO environment the H-bonds in all complexes of investigated acid with DMSO are sizably stronger than the ones in the gas phase. At B3LYP-CPCM computation, the H-bonds between all investigated acid dimers and DMSO are significantly shorter than those found for complexes of corresponding acids with other compositions. The H-bonding interaction in acid–(DMSO) m for m = 1–3 becomes slightly weaker with increasing number DMSO molecules. The strength of the H-bond in all investigated complexes increases in the series of acids: (HO)2MePO < (HO)2P(O)H < H3PO4. Additionally, quantum theory of ‘atoms in molecules’ and natural bond orbitals method have been applied to analyze H-bond interactions.
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This work was financially supported by the Russian Foundation for Basic Research (Project No. 15-43-03088).
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Fedorova, I.V., Safonova, L.P. Influence of solvent environment using the CPCM model on the H-bond geometry in the complexes of phosphorus acids with DMSO. Struct Chem 27, 1189–1198 (2016). https://doi.org/10.1007/s11224-016-0744-7
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DOI: https://doi.org/10.1007/s11224-016-0744-7