Abstract
AbstractThe stable and transition structures of N4X (X = O, S, Se, Te) series with singlet state are optimized with the ab initio (MP2) and density functional theory (B3LYP) methods using the 6‐311+G(d) basis set. The ring isomers are found to be the global minima for N4O, N4S, N4Se, and the chain isomer is the minimum for N4Te. The stabilities are studied by evaluating the dissociation barriers with respect to dissociation. The reactants and products connected by transition structures are determined by applying the intrinsic reaction coordinate (IRC) calculations. The C2v, C3v and ring isomers decompose into linear NNX and N2 molecules, however, the chain isomers decompose into cyclic N2X and N2 firstly. A new possible isomerization mechanism between the cyclic and linear structures of N2X series is studied. The cyclic structures of N2X convert into linear structures easily with the very low barriers. © 2008 Wiley Periodicals, Inc. Int J Quantum Chem, 2009
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