Ab initio calculations of nuclear quadrupole resonance frequencies in trichloroacetyl halides: a comparison of DFT and experimental data

Ab initio calculations of Cl-35 nuclear quadrupole resonance (NQR) frequencies (nu(Q)) in trichloroacetyl halides (CCl(3)COHal, where Hal = F, Cl, Br or I) are performed. The estimated nu(Q) values are compared with experimental values obtained by Gordeev et al [1]. Calculation of the average of Cl-35 NQR frequencies in CCl3COCl demonstrated that the difference between the calculated and experimental values are less than 3.1%. This indicates that the density functional theory is a powerful technique that for predicting unknown electronic states before performing experiments. A linear correlation between Hal-C bond length and nu(Q) is observed. This hence provides a scheme to estimate interatomic distances using NQR frequencies.