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The reactions of BrNCO to BrOCN, BrNCS to BrSCN and BrNCSe to BrSeCN have been studied at MP2/6-311++G(2df)//B3LYP/6-311++G(2df) level. Geometries of the reactants, transition states and products have been optimized and geometries of the transition states are found for the first time. The reasons of why BrNCO, BrSCN and BrSeCN are easily detected instead of BrOCN, BrNCS and BrNCSe have been explained...
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