THEORETICAL-STUDY OF THE POSSIBLE ISOMERS AND HIGH-ENERGY INTERMEDIATES OF HCN-H2O COMPLEXES

All chemically significant structures and some possible intermediates involving unimolecular and bimolecular complexes of CH3NO were studied by using the 6-311G* basis set at the Hartree-Fock, MP2 and density functional levels employing the three-parameter Becke functional (B3-L YP). Calculated structures and thermodynamic properties are presented. Formamide was found to be the most stable structure in all methods. M inor structural and energetic differences among the methods are discus sed. Density functional computations were carried out on selected stru ctures incorporating diffuse functions into the basis set (6-311++G*) , and the results are compared with experimental values where availabl e. (C) 1998 Elsevier Science B.V.