35/37Cl NMR chemical shifts and nuclear quadrupole couplings for some small chlorine compounds: experimental and theoretical study

An experimental study and quantum-chemical density functional theory calculations of 35/37Cl NMR chemical shifts and nuclear quadrupole couplings for some small chlorine compounds were performed. The experimental and theoretical data are in good agreement. The results clearly demonstrate that high field chlorine NMR can be used for identification of small chloride molecules. Solvent effects on chlorine chemical shifts are estimated.