Abstract
This Chapter presents numerical applications. Atomization energies are calculated and compared with experimental results. Saturated, olefinic and benzenoid hydrocarbons are examined in detail, as well as selected ethers and carbonyl compounds.
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Bibliography
C. F. Fischer, At. Data Nucl. Data Tables, 4, 301 (1972);
C. F. Fischer, ibid., 12, 87 (1973).
P. Politzer, J. Chem. Phys., 70, 1067 (1979).
S. Fliszár, “Charge Distributions and Chemical Effects”, Springer-Verlag, New York, 1983.
T. Anno, J. Chem. Phys., 72, 782 (1980).
S. Fliszár and M.-T. Béraldin, J. Chem. Phys., 72, 1013 (1980).
S. Fliszár, M. Foucrault, M.-T. Béraldin, and J. Bridet, Can. J. Chem., 59, 1074 (1981).
P. Politzer, J. Chem. Phys., 64, 4239 (1976).
K. Ruedenberg, J. Chem. Phys., 66, 375 (1977).
J. C. Slater, Adv. Quantum Chem., 6, 1 (1972);
J. C. Slater, Int. J. Quantum Chem. Symp., 3, 727 (1970);
J. C. Slater in “Computational Methods in Band Theory”, P. M. Marcus, J. F. Janak and A. R. Williams (eds.), Plenum Press, New York, London, 1971, p 447;
J. C. Slater, “The Self-Consistent Field for Molecules and Solids”, vol. 4, McGraw-Hill, Kuala-Lumpur, 1974.
T. H. Dunning, J. Chem. Phys., 53, 2823 (1970).
K. Schwarz, Phys. Rev., B5, 2466 (1972).
S. Fliszár, G. Cardinal, and N. A. Baykara, Can. J. Chem., 64, 404 (1986).
S. Fliszár, J. Am. Chem. Soc., 102. 6946 (1980).
W. J. Hehre, L. Radom, P. R. Schleyer, and J. A. Pople, “Ab initio Molecular Orbital Theory”, John Wiley & Sons, New York, 1986.
L. S. Bartell, K. Kuschitsu, and R. J. DeNui, J. Chem. Phys., 35, 1211 (1961);
D. E. Shaw, D. W. Lepard, and H. L. Welsh, J. Chem. Phys., 42, 3736 (1965);
K. Kuschitsu, J. Chem. Phys., 44, 906 (1966).
V. Barone and S. Fliszár, to be published.
B. P. Stoicheff, Can. J. Phys., 32, 339 (1954).
J. Kao and N. L. Allinger, J. Am. Chem. Soc., 99, 975 (1977);
A. Almenningen and O. Bastiansen, Skr. K. Nor. Vidensk. Selsk., 4, 1 (1958).
S. Fliszár and M.-T. Béraldin, Can. J. Chem., 57, 1772 (1979).
H. Henry and S. Fliszár, J. Am. Chem. Soc., 99, 5889 (1977).
J. L. Marshall and E. D. Canada, Jr., J. Org. Chem., 45, 3124 (1980).
T. Clark, T. McO. Knox, H. Mackle, A. McKervey, and J. J. Rooney, J. Am. Chem. Soc., 97, 3835 (1975).
“Sadtler Standard Carbon-13 NMR Spectra”, Sadtler Research Laboratories Inc., Philadelphia, PA.
J. D. Cox and G. Pilcher, “Thermochemistry of Organic and Organo-metallic Compounds”, Academic Press, New York, NY, 1970.
M.T. Béraldin and S. Fliszár, Can. J. Chem., 61, 197 (1983).
S. W. Benson, F. R. Cruickshank, D. M. Golden, G. R. Haugen, H. E. O’Neal, A. S. Rodgers, R. Shaw, and R. Walsh, Chem. Rev., 69, 279 (1969).
J. B. Stothers, “Carbon-13 NMR Spectroscopy”, Academic Press, New York, NY, 1972.
G. J. Abruscato, P. D. Ellis, and T. T. Tidwell, J. Chem. Soc., Chem. Comm., 988 (1972).
J. W. de Haan, L. J. M. van der Ven, A. R. N. Wilson, A. E. van der Hout-Lodder, C. Altona, and D. H. Faber, Org. Magn. Res., 8, 477 (1976).
J. W. de Haan and L. J. M. van der Ven, Org. Magn. Res., 5, 147 (1973).
S. Fliszár and G. Cardinal, Can. J. Chem., 62, 2748 (1984).
T. H. Dunning, Jr., J. Chem. Phys., 90, 1007 (1989);
R. A. Kendall and T. H. Dunning, Jr., J. Chem. Phys., 96, 6796 (1992);
D. E. Woon and T. H. Dunning, Jr., J. Chem. Phys., 98, 1358 (1993).
R. Munday and I. O. Sutherland, J. Chem. Soc. B, 80 (1968).
P. R. Pinnock, C. A. Taylor, and H. Lipson, Acta Crystallogr., 9, 173 (1956);
F. R. Ahmed and J. Trotter, Acta Crystallogr., 16, 503 (1963).
M. J. S. Dewar and C. Llano, J. Am. Chem. Soc., 91, 789 (1969).
D. E. Gray (ed.), “American Institute of Physics Handbook”, 3rd ed., McGraw-Hill, New York, NY, 1972, p. 905.
A. Peluso and S. Fliszár, Can. J. Chem., 66, 2631 (1988).
ICSU-CODATA Task Group on Key Values for Thermodynamics, J. Chem. Thermodyn., 3, 1 (1971).
D. D. Richardson, J. Phys. C. Sol. State Phys., 10, 3235 (1977);
E. Santos and A. Villagrá, Phys. Rev., B6, 3134 (1972);
R. J. Good, L. A. Girifalco, and G. Kraus, J. Phys. Chem., 62, 1418 (1958).
JANAF Thermochemical Tables, 3rd ed., J. Phys. Chem. Ref. Data, 14, Suppl. 1, 536 (1985).
S. Fliszár and M.T. Béraldin, Can. J. Chem., 60, 792 (1982).
K. Byström and M. Mânsson, Perkin Trans., 2, 565 (1982).
C. Delseth and J.P. Kintzinger, Helv. Chim. Acta, 61, 1327 (1978).
T. Sugawara, Y. Kawada, M. Katoh, and H. Iwamura, Bull. Chem. Soc. Japan, 52, 3391 (1979).
S. Fliszár and J.L. Cantara, Can. J. Chem., 59, 1381 (1981).
C. Delseth and J.P. Kintzinger, Helv. Chim. Acta, 59, 466 (1976);
C. Delseth and J.P. Kintzinger, ibid., 59, 1411 (1976).
R. Roberge and S. Fliszár, Can. J. chem., 53, 2400 (1975).
J. Bridet, M.T. Béraldin, and S. Fliszár, Can. J. Chem., 63, 2468 (1985).
S. Fliszár, G. Cardinal, and M.T. Béraldin, J. Am. Chem. Soc., 104, 5287 (1982).
M. Comeau, M.T. Béraldin, E. Vauthier, and S. Fliszár, Can. J. Chem., 63, 3226 (1985).
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Fliszár, S. (1994). Applications. In: Atoms, Chemical Bonds and Bond Dissociation Energies. Lecture Notes in Chemistry, vol 63. Springer, Berlin, Heidelberg. https://doi.org/10.1007/978-3-642-51492-0_6
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DOI: https://doi.org/10.1007/978-3-642-51492-0_6
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