Density Functional Theory Study of NQR of Polyethylene glycol

systematic computational study was carried out to characterize the 17O and 2H nuclear quadrupole resonance(NQR)parameters in Polyethyleneglycol HO-(CH2CH2O)n-H, structures. These calculations were performed using the B3LYP functional and 6-311+G* basis sets. Calculated EFG were used to evaluate the 17O, 2H nuclear quadruple resonance, NQR parameters in the polymere model. The difference in quadrupole coupling constant C(Q) between monomer and polymere molecule in the cluster was analyzed in detail. NQR parameters of 2H, 17O undergo significant changes from monomer to the target molecule in polymer

Keywords:

DFT , NQR , Electric Field Gradient , quadrupole coupling constant C(Q) , Polyethyleneglycol