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Effect of Hydrogen Bonding to Water on the 31P Chemical Shift Tensor of Phenyl- and Trialkylphosphine Oxides and α-Amino Phosphonates

Begimova, Gulzeinep ; Tupikina, Elena Yu. ; Yu, Valentina K. ; Denisov, Gleb S. ; Bodensteiner, Michael ; Shenderovich, Ilya G.


The effect of hydrogen bonding to water on the P-31 NMR chemical shift tensor in the titled compounds has been studied experimentally and simulated theoretically using the DFT-GIAO approach. It has been shown that the effect of hydrogen bonding on the P-31 NMR parameters of trialkylphosphine oxides can be simulated at the GIAO-B3LYP/cc-pVDZ approximation. The influence of molecular conformation ...


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