Karl K.; and David J. Frurip (editors) Irikura's Computational Thermochemistry. Prediction and Estimation of PDF

By Karl K.; and David J. Frurip (editors) Irikura

ISBN-10: 084121641X

ISBN-13: 9780841216419

ISBN-10: 0841235333

ISBN-13: 9780841235335

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Extra info for Computational Thermochemistry. Prediction and Estimation of Molecular Thermodynamics

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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.

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Computational Thermochemistry. Prediction and Estimation of Molecular Thermodynamics by Karl K.; and David J. Frurip (editors) Irikura


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