Ab initio and Density Functional Theory Studies on Nitrosoketene Tautomers

摘要

The structural stabilities of nitrosoketene and its tautomers were investigated using ab initio and DFT method of calculations employing 6-31++G(d,p),cc-pVDZ basis sets.Additionally MP2/6-31++G(d,p)and G3 calculations were performed.Nitrosoketene(I)and structure III were found to be the most stable and the least stable tautomers,respectively.The gas phase deprotonation energies have been determined using Gaussian-2(G2)method.According to the deproto-nation calculations,all the species should be more acidic than water and the acidity order is III>n>I.