Semi-empirical quantum mechanical calculations of electronic distribution and NQR parameters of bromine atoms in some organic and inorganic compounds

Abstract

The Br electric field gradient (EFG) for some organic and inorganic compounds was calculated using a semi-empirical method. The nuclear quadrupole resonance (NQR) frequencies and asymmetry parameters of the bromine atoms in these compounds have also been evaluated. Quantitative correlation of the NQR frequencies and asymmetry parameters of the EFG of bromine nuclei with the population of p orbitals of the bromine atom were obtained. The p y and p z populations ( Np y and Np z ) of the bromine atoms in some organic and inorganic compounds have been calculated using appropriate equations. These populations have been compared with the corresponding computed values obtained from PM3 calculations.