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  • Diels-Alder reactions␣  (1)
  • HCO-3/H2O exchange  (1)
  • Springer  (2)
  • 1
    Electronic Resource
    Electronic Resource
    Some fundamental questions in chemical reactivity (1998)
    Springer
    Theoretical chemistry accounts 99 (1998), S. 143-150 
    Details
    ISSN: 1432-2234
    Keywords: Key words: Chemical reactivity ; Diels-Alder reactions␣ ; SN2 reactions ; Proton-transfer reactions
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract. This paper provides an overview of recent progress on some fundamental questions in chemical reactivity. The following issues are emphasized: (1) the choice of electronic structure level for dynamics study; (2) Diels-Alder reactions; (3) combined molecular orbital/molecular mechanics methods; (4) solvent effects; (5) SN2 reactions; (6) dynamics simulations; (7) proton-transfer reactions; and (8) femtochemistry.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/s002140050316
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  • 2
    Electronic Resource
    Electronic Resource
    Ab initio study of the HCO-3/H2O exchange in the (NH3)3ZnII(HCO-3) complex (1995)
    Springer
    Theoretica chimica acta 91 (1995), S. 333-351 
    Details
    ISSN: 0040-5744
    Keywords: Key words: Carbonic anhydrase (CA) ; HCO-3/H2O exchange ; Continuum model ; Environmental effects
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Summary.  The displacement of bicarbonate anion in the (NH3)3ZnII(HCO- 3) complex with water has been studied through ab initio calculations. It has been found that H2O binds to the (NH3)3ZnII(HCO- 3) species yielding a stable pentacoordinate (NH3)3ZnII(HCO- 3)(H2O) complex. The results also indicate that deprotonation of water in the pentacoordinate species facilitates the release of HCO- 3, although, the presence of HCO- 3 in the coordination sphere of ZnII makes such deprotonation more difficult. Environmental effects have been considered in the study of HCO- 3/H2O exchange.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01133079
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    Paper (German National Licenses)
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