Abstract
Abstract The reactions of HNCO to HOCN, HNCS to HSCN and HNCSe to HSeCN have been studied at MP2/6‐311+ +G(2df,pd)//B3LYP/6‐311+ +G(2df,pd) level. Geometries of the reactants, transition states and products have been optimized and geometries of the transition states are reported for the first time. The reasons why HNCO and HNCS instead of HOCN and HSCN were easily detected have been explained. It was predicted that HNCSe will be more easily detected than HSeCN. The breakage and formation of the chemical bonds in the reactions have been discussed by the topological analysis method of electronic density. The calculated results show that there are two kinds of structure transition states (STS) in reactions studied.
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