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.
Keywords
Saturated Hydrocarbon Unsaturated Hydrocarbon Experimental Enthalpy Energy Formula Benzenoid Hydrocarbon
These keywords were added by machine and not by the authors. This process is experimental and the keywords may be updated as the learning algorithm improves.
Preview
Unable to display preview. Download preview PDF.
Bibliography
- [1]C. F. Fischer, At. Data Nucl. Data Tables, 4, 301 (1972);CrossRefGoogle Scholar
- [1a]C. F. Fischer, ibid., 12, 87 (1973).Google Scholar
- [2]P. Politzer, J. Chem. Phys., 70, 1067 (1979).CrossRefGoogle Scholar
- [3]S. Fliszár, “Charge Distributions and Chemical Effects”, Springer-Verlag, New York, 1983.CrossRefGoogle Scholar
- [4]T. Anno, J. Chem. Phys., 72, 782 (1980).CrossRefGoogle Scholar
- [5]S. Fliszár and M.-T. Béraldin, J. Chem. Phys., 72, 1013 (1980).CrossRefGoogle Scholar
- [6]S. Fliszár, M. Foucrault, M.-T. Béraldin, and J. Bridet, Can. J. Chem., 59, 1074 (1981).CrossRefGoogle Scholar
- [7]P. Politzer, J. Chem. Phys., 64, 4239 (1976).CrossRefGoogle Scholar
- [8]K. Ruedenberg, J. Chem. Phys., 66, 375 (1977).CrossRefGoogle Scholar
- [9]J. C. Slater, Adv. Quantum Chem., 6, 1 (1972);CrossRefGoogle Scholar
- [9a]J. C. Slater, Int. J. Quantum Chem. Symp., 3, 727 (1970);Google Scholar
- [9b]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;CrossRefGoogle Scholar
- [9c]J. C. Slater, “The Self-Consistent Field for Molecules and Solids”, vol. 4, McGraw-Hill, Kuala-Lumpur, 1974.Google Scholar
- [10]T. H. Dunning, J. Chem. Phys., 53, 2823 (1970).CrossRefGoogle Scholar
- [11]K. Schwarz, Phys. Rev., B5, 2466 (1972).Google Scholar
- [12]S. Fliszár, G. Cardinal, and N. A. Baykara, Can. J. Chem., 64, 404 (1986).Google Scholar
- [13]S. Fliszár, J. Am. Chem. Soc., 102. 6946 (1980).CrossRefGoogle Scholar
- [14]W. J. Hehre, L. Radom, P. R. Schleyer, and J. A. Pople, “Ab initio Molecular Orbital Theory”, John Wiley & Sons, New York, 1986.Google Scholar
- [15]L. S. Bartell, K. Kuschitsu, and R. J. DeNui, J. Chem. Phys., 35, 1211 (1961);CrossRefGoogle Scholar
- [15a]D. E. Shaw, D. W. Lepard, and H. L. Welsh, J. Chem. Phys., 42, 3736 (1965);CrossRefGoogle Scholar
- [15b]K. Kuschitsu, J. Chem. Phys., 44, 906 (1966).CrossRefGoogle Scholar
- [16]V. Barone and S. Fliszár, to be published.Google Scholar
- [17]B. P. Stoicheff, Can. J. Phys., 32, 339 (1954).CrossRefGoogle Scholar
- [18]J. Kao and N. L. Allinger, J. Am. Chem. Soc., 99, 975 (1977);CrossRefGoogle Scholar
- [18a]A. Almenningen and O. Bastiansen, Skr. K. Nor. Vidensk. Selsk., 4, 1 (1958).Google Scholar
- [19]S. Fliszár and M.-T. Béraldin, Can. J. Chem., 57, 1772 (1979).CrossRefGoogle Scholar
- [20]H. Henry and S. Fliszár, J. Am. Chem. Soc., 99, 5889 (1977).CrossRefGoogle Scholar
- [21]J. L. Marshall and E. D. Canada, Jr., J. Org. Chem., 45, 3124 (1980).CrossRefGoogle Scholar
- [22]T. Clark, T. McO. Knox, H. Mackle, A. McKervey, and J. J. Rooney, J. Am. Chem. Soc., 97, 3835 (1975).CrossRefGoogle Scholar
- [23]“Sadtler Standard Carbon-13 NMR Spectra”, Sadtler Research Laboratories Inc., Philadelphia, PA.Google Scholar
- [24]J. D. Cox and G. Pilcher, “Thermochemistry of Organic and Organo-metallic Compounds”, Academic Press, New York, NY, 1970.Google Scholar
- [25]M.T. Béraldin and S. Fliszár, Can. J. Chem., 61, 197 (1983).CrossRefGoogle Scholar
- [26]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).CrossRefGoogle Scholar
- [27]J. B. Stothers, “Carbon-13 NMR Spectroscopy”, Academic Press, New York, NY, 1972.Google Scholar
- [28]G. J. Abruscato, P. D. Ellis, and T. T. Tidwell, J. Chem. Soc., Chem. Comm., 988 (1972).Google Scholar
- [29]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).CrossRefGoogle Scholar
- [30]J. W. de Haan and L. J. M. van der Ven, Org. Magn. Res., 5, 147 (1973).CrossRefGoogle Scholar
- [31]S. Fliszár and G. Cardinal, Can. J. Chem., 62, 2748 (1984).CrossRefGoogle Scholar
- [32]T. H. Dunning, Jr., J. Chem. Phys., 90, 1007 (1989);CrossRefGoogle Scholar
- [32a]R. A. Kendall and T. H. Dunning, Jr., J. Chem. Phys., 96, 6796 (1992);CrossRefGoogle Scholar
- [32b]D. E. Woon and T. H. Dunning, Jr., J. Chem. Phys., 98, 1358 (1993).CrossRefGoogle Scholar
- [33]R. Munday and I. O. Sutherland, J. Chem. Soc. B, 80 (1968).Google Scholar
- [34]P. R. Pinnock, C. A. Taylor, and H. Lipson, Acta Crystallogr., 9, 173 (1956);CrossRefGoogle Scholar
- [34a]F. R. Ahmed and J. Trotter, Acta Crystallogr., 16, 503 (1963).CrossRefGoogle Scholar
- [35]M. J. S. Dewar and C. Llano, J. Am. Chem. Soc., 91, 789 (1969).CrossRefGoogle Scholar
- [36]D. E. Gray (ed.), “American Institute of Physics Handbook”, 3rd ed., McGraw-Hill, New York, NY, 1972, p. 905.Google Scholar
- [37]A. Peluso and S. Fliszár, Can. J. Chem., 66, 2631 (1988).CrossRefGoogle Scholar
- [38]ICSU-CODATA Task Group on Key Values for Thermodynamics, J. Chem. Thermodyn., 3, 1 (1971).CrossRefGoogle Scholar
- [39]D. D. Richardson, J. Phys. C. Sol. State Phys., 10, 3235 (1977);CrossRefGoogle Scholar
- [39a]E. Santos and A. Villagrá, Phys. Rev., B6, 3134 (1972);Google Scholar
- [39b]R. J. Good, L. A. Girifalco, and G. Kraus, J. Phys. Chem., 62, 1418 (1958).CrossRefGoogle Scholar
- [40]JANAF Thermochemical Tables, 3rd ed., J. Phys. Chem. Ref. Data, 14, Suppl. 1, 536 (1985).Google Scholar
- [41]S. Fliszár and M.T. Béraldin, Can. J. Chem., 60, 792 (1982).CrossRefGoogle Scholar
- [42]K. Byström and M. Mânsson, Perkin Trans., 2, 565 (1982).CrossRefGoogle Scholar
- [43]C. Delseth and J.P. Kintzinger, Helv. Chim. Acta, 61, 1327 (1978).CrossRefGoogle Scholar
- [44]T. Sugawara, Y. Kawada, M. Katoh, and H. Iwamura, Bull. Chem. Soc. Japan, 52, 3391 (1979).CrossRefGoogle Scholar
- [45]S. Fliszár and J.L. Cantara, Can. J. Chem., 59, 1381 (1981).CrossRefGoogle Scholar
- [46]C. Delseth and J.P. Kintzinger, Helv. Chim. Acta, 59, 466 (1976);CrossRefGoogle Scholar
- 46a]C. Delseth and J.P. Kintzinger, ibid., 59, 1411 (1976).Google Scholar
- [47]R. Roberge and S. Fliszár, Can. J. chem., 53, 2400 (1975).CrossRefGoogle Scholar
- [48]J. Bridet, M.T. Béraldin, and S. Fliszár, Can. J. Chem., 63, 2468 (1985).CrossRefGoogle Scholar
- [49]S. Fliszár, G. Cardinal, and M.T. Béraldin, J. Am. Chem. Soc., 104, 5287 (1982).CrossRefGoogle Scholar
- [50]M. Comeau, M.T. Béraldin, E. Vauthier, and S. Fliszár, Can. J. Chem., 63, 3226 (1985).CrossRefGoogle Scholar
Copyright information
© Springer-Verlag Berlin Heidelberg 1994