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A comparative QCISD(T), DFT and MCSCF study of the unimolecular, decomposition of the N-chloro-α-glycine anion in gas phase

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Abstract

Stationary points were localized and characterized on potential energy surfaces for the unimolecular decomposition of the anionic form of N-chloro-α-glycine in its singlet and triplet electronic states by means of QCISD(T), DFT and MCSCF methods. The present study predicts that the unimolecular decomposition mechanism takes place in the singlet electronic state through a concerted and slightly asynchronous process and the transition structure has an antiperiplanar conformation. A comparison of the structures for stationary points calculated with different methods yields similar geometries and the components of transition vector are weakly dependent on the computing method.

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Authors and Affiliations

  1. Departament de Ciències Experimentals, Universitat Jaume 1, Box 242, E-12080, Castelló, Spain

    J. J. Queralt, V. S. Safont, V. Moliner & J. Andrés

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  1. J. J. Queralt
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  2. V. S. Safont
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  3. V. Moliner
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  4. J. Andrés
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Queralt, J.J., Safont, V.S., Moliner, V. et al. A comparative QCISD(T), DFT and MCSCF study of the unimolecular, decomposition of the N-chloro-α-glycine anion in gas phase. Theoret. Chim. Acta 94, 247–256 (1996). https://doi.org/10.1007/BF00213710

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  • DOI: https://doi.org/10.1007/BF00213710

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