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

Abstract

Ab initio calculations of 35Cl nuclear quadrupole resonance (NQR) frequencies (νQ) in trichloroacetyl halides (CCl3COHal, where Hal = F, Cl, Br or I) are performed. The estimated νQ values are compared with experimental values obtained by Gordeev et al []. Calculation of the average of 35 Cl 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 νQ is observed. This hence provides a scheme to estimate interatomic distances using NQR frequencies.