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Pure Appl. Chem., 1964, Vol. 8, No. 3-4, pp. 225-242

http://dx.doi.org/10.1351/pac196408030225

Validity of some approximation procedures used in the theoretical calculation of isotope effects

M. Wolfsberg and M. J. Stern

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  • Javier Ruiz Pernía J., Ruggiero Giuseppe D., Williams Ian H.: QM/MM kinetic isotope effects for chloromethane hydrolysis in water. J. Phys. Org. Chem. 2013, 26, 1058. <http://dx.doi.org/10.1002/poc.3144>
  • Williams Ian H.: Kinetic Isotope Effects from QM/MM Subset Hessians: “Cut-Off” Analysis for SN2 Methyl Transfer in Solution. J Chem Theory and Comput 2012, 8, 542. <http://dx.doi.org/10.1021/ct200771t>
  • Świderek Katarzyna, Dybala-Defratyka Agnieszka, Rohr Daniel R.: A new scheme to calculate isotope effects. Mol Model 2011, 17, 2175. <http://dx.doi.org/10.1007/s00894-010-0868-4>
  • Wadnerkar Nitin, Kalamse Vijayanand, Phillips A.B., Shivaram B.S., Chaudhari Ajay: Vibrational spectra of Ti:C2H4(nH2) and Ti:C2H4(nD2) (n = 1–5) complexes and the equilibrium isotope effect: Calculations and experiment. International Journal of Hydrogen Energy 2011, 36, 9727. <http://dx.doi.org/10.1016/j.ijhydene.2011.05.034>
  • Backstrom Nicholas, Burton Neil A., Turega Simon, Watt C. Ian F.: The primary kinetic hydrogen isotope effect in the deprotonation of a nitroalkane by an intramolecular carboxylate group. J Phys Org Chem 2008, 21, 603. <http://dx.doi.org/10.1002/poc.1330>
  • Parkin Gerard: Applications of deuterium isotope effects for probing aspects of reactions involving oxidative addition and reductive elimination of H–H and C–H bonds. J Labelled Cpd Radiopharm 2007, 50, 1088. <http://dx.doi.org/10.1002/jlcr.1435>
  • Slanina Z., Uhlík F., Adamowicz L.: A classification of 200 isomerizations among 51 isotopomers of C8 (D2d). J Radioanal Nucl Chem Articles 1993, 170, 373. <http://dx.doi.org/10.1007/BF02041473>
  • Slanina Z.: On the validity of the Buckingham-liu rule for water-dimer isotopomers AOB.OXY (A ≠ B; A, B, X, Y=1H,2D,3T). J Radioanal Nucl Chem Lett 1991, 153, 439. <http://dx.doi.org/10.1007/BF02165898>
  • Slanina Zdeněk, Nagy Gábor: A classification and evaluation of 99 isomerization among 54 water-dimer (H, D, T)-isotopomers. chem phys letts 1991, 177, 521. <http://dx.doi.org/10.1016/0009-2614(91)90078-N>
  • Slanina ZdeněK: The second virial coefficient of water and heavy water: a computational evaluation of the isotopic difference within the MCY-type semi-rigid potentials. Thermochimica 1991, 180, 99. <http://dx.doi.org/10.1016/0040-6031(91)80378-V>
  • Berger S., Ochs M.: Search for 13C equilibrium isotope effects in dicyclopentadienyltricarbonyldirhodium. J Organomet Chem 1989, 367, 343. <http://dx.doi.org/10.1016/0022-328X(89)87055-X>
  • Fujisaki Noboru, Ruf Amanz, Gäumann Tino: Kinetic isotope effects for hydrogen abstractions from n-alkanes by hydrogen atoms in the gas phase. J Chem Phys 1984, 80, 2570. <http://dx.doi.org/10.1063/1.447050>
  • Williams Ian H.: Calculation of secondary ��-deuterium equilibrium isotope effects on protonation and deprotonation of methanol and methanediol. Journal of Molecular Structure: THEOCHEM 1983, 105, 105. <http://dx.doi.org/10.1016/0166-1280(83)80037-2>
  • House D.A., Norman P.R., Hay R.W.: The application of secondary deuterium isotope effects to inorganic reactions. The mechanism of the base hydrolysis of cis-[CoCl(en)2py]2+. Inorg Chim Ada 1980, 45, L117. <http://dx.doi.org/10.1016/S0020-1693(00)80117-6>
  • Ferraz Julio P., Bull Herbert G., Cordes Eugene H.: Kinetic α-deuterium isotope effects for enzymatic and nonenzymatic hydrolysis of nicotinamide-β-riboside. Archives of Biochemistry and Biophysics 1978, 191, 431. <http://dx.doi.org/10.1016/0003-9861(78)90381-8>
  • Barson C.A., Burns D.K.: The temperature dependence of the isotope effects in the polymerization of [α-14C]styrene and [β-14C]styrene. Euro Poly J 1978, 14, 357. <http://dx.doi.org/10.1016/0014-3057(78)90121-0>
  • Pyper J. W., Liu D. K. K.: Hydrogen–deuterium exchange in acetylene and between acetylene and water. J Chem Phys 1977, 67, 845. <http://dx.doi.org/10.1063/1.434852>
  • Betts Robert H., Bron Jan: A Discussion of Partial Isotope Separation by Means of Solvent Extraction. Separation Science 1977, 12, 635. <http://dx.doi.org/10.1080/00372367708057076>
  • Rambeck W.A., Bassham J.A.: Tritium incorporation and retention in photosynthesizing algae. General Subjects 1973, 304, 725. <http://dx.doi.org/10.1016/0304-4165(73)90219-5>
  • Willi Alfred V.: A Semi-Empirical Model of the Energy Barrier of Proton Transfer Reactions. HCA 1971, 54, 1220. <http://dx.doi.org/10.1002/hlca.19710540432>
  • Simon H., Palm D.: Isotopeneffekte in der organischen Chemie und Biochemie. Angew Chem 1966, 78, 993. <http://dx.doi.org/10.1002/ange.19660782202>
  • Stern Marvin J., Wolfsberg Max: Isotope effects as tools for the elucidation of reaction mechanisms predictions from model calculations. J Pharm Sci 1965, 54, 849. <http://dx.doi.org/10.1002/jps.2600540607>
  • Wolfsberg Max: Note on ponderal effects in equilibria. Tetrahetron Lett 1964, 5, 3405. <http://dx.doi.org/10.1016/S0040-4039(01)89402-8>