Theoretical study of electric field gradients at nitrogen nuclei in HNO, CH3NO and C2H3NO

Nitroxyl, nitrosomethane and nitrosoethylene were studied using high level ab initio methods with the main aim to provide a description of the nitrogen electric field gradients, relate them to the field gradient values of the free NO radical and use them for the evaluation of the 14N quadrupole coupling tensor elements.