Density Functional Theory Study of Hydrogen-bonding Effects on the 17O,14N and 2H Electric Field Gradient Tensors of Polyvinyl pyrrolidone

Hydrogen-bonding effects between Polyvinylpyrrolidone (PVP) ,PVP(C6H9NO)n and water, PVP-W, were studied using calculated electric field gradient (EFG) for oxegen and hydrogen nuclei via density functional theory. The calculations were carried out at the B3LYP and B3PW91 levels with the 6-311+G* basis set via the Gaussian03 package. Nuclear quadruple coupling constants,C(Q), and asymmetry parameters, η(Q), are reported for 17O and 2H in PVP and PVP-W. It was shown that both EFG tensors are sensitive to hydrogen-bonding interactions, NQR parameters of 17O and 2H undergo significant changes from PVP to PVP-W and calculating both tensors is an advantage Lower values of quadrupole coupling constants of asymmetry parameters in the PVP-W. The difference in the quadrupole coupling constant C(Q) between PVP and PVP-W was analyzed in detail and HB might be important factors in the interaction between PVP and water

Keywords:

DFT , Hydrogen Bond , NQR , Electric Field Gradient , Polyvinylpyrrolidone (PVP)