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  • 1
    Digitale Medien
    Digitale Medien
    A comparative QCISD(T), DFT and MCSCF study of the unimolecular, decomposition of the N-chloro-α-glycine anion in gas phase (1996)
    Springer
    Theoretical chemistry accounts 94 (1996), S. 247-256 
    Details
    ISSN: 1432-2234
    Schlagwort(e): Molecular mechanism ; N-Chloro-α-glycine ; Potential energy surface ; Post Hartree-Fock procedures
    Quelle: Springer Online Journal Archives 1860-2000
    Thema: Chemie und Pharmazie
    Notizen: 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.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1007/BF00213710
    Bibliothek Standort Signatur Band/Heft/Jahr Verfügbarkeit
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  • 2
    Digitale Medien
    Digitale Medien
    Transition-state structures for describing the enzyme-catalyzed mechanisms of rubisco (1999)
    Springer
    Theoretical chemistry accounts 101 (1999), S. 234-240 
    Details
    ISSN: 1432-2234
    Schlagwort(e): Key words: Rubisco mechanism ; Transition-state structures ; Ab initio calculations
    Quelle: Springer Online Journal Archives 1860-2000
    Thema: Chemie und Pharmazie
    Notizen: Abstract. The carboxylation and oxygenation processes of a model substrate, 3,4-dihydroxy-2-pentanone, have been theoreticaly characterized as a set of steps, mimicking the corresponding reactions of D-ribulose-1,5-bisphosphate catalyzed by rubisco. A theoretical characterization is carried out of transition-state structures and possible molecular intermediates represented as saddle points of index 1 and minimum energy structures, respectively. The quantum chemical characterization, at the HF/3-21G calculation level, of these stationary points is used to rationalize and to discuss both catalyzed sequences. The reported set of these stationary points maps out most experimental aspects of the reaction pathways for the real system.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1007/s002140050435
    Bibliothek Standort Signatur Band/Heft/Jahr Verfügbarkeit
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