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

Abstract

Ab initio calculations of ^35 Cl nuclear quadrupole resonance (NQR) frequencies ( ν _Q ) in trichloroacetyl halides (CCl _3 COHal, where Hal = F, Cl, Br or I) are performed. The estimated ν _Q values are compared with experimental values obtained by Gordeev et al [ 1 ]. Calculation of the average of ^35 Cl NQR frequencies in CCl _3 COCl 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 ν _Q is observed. This hence provides a scheme to estimate interatomic distances using NQR frequencies.

Keywords

• electric-field gradients
• ab initio calculations
• trichloroacetyl halides
• NQR