By Karl K.; and David J. Frurip (editors) Irikura
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Extra info for Computational Thermochemistry. Prediction and Estimation of Molecular Thermodynamics
Buss, J. H . J. Chem. Phys. 1958, 29, 546. For a recent résumé of the theory, see Cohen, N . ; Benson, S. W. ; Wiley: New York, N Y , 1992; pp 215-287. Ref. 1, p 26. Ref. 1, Appendix. Ref. 5. Cohen, N . J. Phys. Chem. Ref. Data 1996, 25, 1411. See, for example, Wu, Y . G . ; Patel, S. N . ; Ritter, E . ; Bozzelli, J. W. Thermochim. Acta 1993, 222, 153. Eigenmann, H . K . ; Golden, D. ; Benson, S. W. J. Phys. Chem. 1973, 77, 1687. Ducros, M . ; Gruson, J. F . ; H. Sannier, H . Thermochim. Acta, 1980, 36, 39.
Cis, ortho, and gauche effects, which involve atoms separated by at least two other atoms (normal group additivity rela tions take into account interactions between atoms with at most one atom between them). Some workers have tried to resolve these difficulties by introducing a nonadditive hindrance correction such as a buttress effect~an additional strain resulting from the presence o f three or more adjacent substituents (10). But the experi mental data at hand do not provide consistent justification for such an effect.
Chem. 1910, 116, 32. Reid, R. ; Prausnitz, J. ; Poling, B. E . ; McGraw-Hill: New York, N Y , 1987; Chap. 6. ; Gruson, J. F . ; Sannier, H . ; Velasco, I. Thermochim. Acta 1981, 44, 131. Ducros, M . ; Sannier, H . Thermochim. Acta 1982, 54, 153. Ducros, M . ; Sannier, H . Thermochim. Acta 1984, 75, 329. Benson, S. W . ; Golden, D. M . In Physical Chemistry; Eyring, H . ; Hender son, D . ; Jost, W . ; Academic Press: New York, N Y , 1975; Chap. 2. Benson, S. W . ; Seibert, E . D. J. Am. Chem. Soc.
Computational Thermochemistry. Prediction and Estimation of Molecular Thermodynamics by Karl K.; and David J. Frurip (editors) Irikura