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Cycloalkanes enthalpy calculations

In a similar way the potential constant method as described here allows the simultaneous vibrational analysis of systems which differ in other strain factors. Furthermore, conformations and enthalpies (and other properties see Section 6.5. for examples) may be calculated with the same force field. For instance, vibrational, conformational, and energetic properties of cyclopentane, cyclohexane and cyclodecane can be analysed simultaneously with a single common force field, despite the fact that these cycloalkanes involve different distributions of angle and torsional strain, and of nonbonded interactions 8, 17). This is not possible by means of conventional vibrational spectroscopic calculations. [Pg.173]

Indeed, the enthalpies of formation of the cycloalkylmagnesium bromides were calculated from the enthalpies of formation of the cycloalkanes themselves by way of the protonation reaction (equation 15). [Pg.117]

Calculations of Conformations, Vibrational Spectra, and Enthalpies of Cycloalkane and H-AIkane Molecules. [Pg.65]

In Table 1 the ring strains of some heterocyd arrf their cycloalkane analogs are listed. The values of the rir strain were calculated as the difference between the calculated and measured enthalpies of formation of the correspondir cyclic compounds. [Pg.4]

S. Lifson and A. Warshel, A Consistent Force Field for Calculation on Conformations, Vibrational Spectra and Enthalpies of Cycloalkanes and n-Alkane Molecules. J, Chem. Phys., 49 (1968) 5116. [Pg.929]

Tab. 2.10. Volume of reaction, AV, van der Waals volumes of reaction AVw, enthalpies, entropies, and Gibbs enthalpy of reaction calculated for the hypothetical cyclizations of 1-alkenes to cycloalkanes by means of the corresponding thermodynamic parameters [76]. Tab. 2.10. Volume of reaction, AV, van der Waals volumes of reaction AVw, enthalpies, entropies, and Gibbs enthalpy of reaction calculated for the hypothetical cyclizations of 1-alkenes to cycloalkanes by means of the corresponding thermodynamic parameters [76].
Landis C R, T Cleveland and T K Firman 1995. Making Sense of the Shapes of Simple Metal Hydrides Journal of the American Chemical Society 117T859-1860 Landis C R, T K Firman, D M Root and T Cleveland 1998. A Valence Bond Perspective on the Molecular Shapes of Simple Metal Alkyls and Hydrides Journal of the American Chemical Society 120T842-1854 Lifson S and A Warshel 1968. Consistent Force Field for Calculations of Conformations, Vibrational Spectra and Enthalpies of Cycloalkane and n-Alkane Molecules Journal of Chemical Physics 49 5116-5129. [Pg.250]

Lifson S, Warshel A (1968) Consistent force field fpr calculations of conformations vibrational spectra and enthalpies of cycloalkane and n-alkane molecules. J Chem Phys 49 5116... [Pg.43]

Lifson S, Warshel A (1968) Consistent force field for calculations of conformations, vibrational Spectra and enthalpies of cycloalkane and n-alkane molectrles. J Chem Phys 49 5116-5129 Lubin MI, Bylaska EJ, Weare JH (2000) Ab initio molecttlar dynamics simulations of aluminum ion solvation in water clusters. Chem Phys Lett 322 447-453 Matsui M (1988) Molecular dynamics study of MgSiOs perovskite. Phys Chem Miner 16 234-238 Matsui M, Busing WR (1984) Computational modehng of the structrrre and elastic constants of the olivine and spinel forms of Mg2Si04. Phys Chem Miner 11 55-59 Matsrri M, Materrmoto T (1982) An interatomic potential-function model for Mg, Ca and CaMg olivines. [Pg.33]

The basic trend of the main thermodynamic parameters for cycloolefin polymerization (e.g., reaction enthalpy, entropy, free energy) is close to that of the hypothetical reaction of the corresponding cycloalkanes [176]. The use of an empirical method analogous to that of the hypothetical reaction of cycloalkanes has permitted the calculation of the... [Pg.123]

Lifson, S., Warshel, A. (1968). Consistent force field for calculations of conformations, vibrational spectra, and enthalpies of cycloalkane and -alkane molecules. Journal of Chemical Physics, 49, 5116. [Pg.289]


See other pages where Cycloalkanes enthalpy calculations is mentioned: [Pg.268]    [Pg.156]    [Pg.173]    [Pg.85]    [Pg.156]    [Pg.1086]    [Pg.156]    [Pg.24]    [Pg.251]    [Pg.262]    [Pg.264]    [Pg.221]    [Pg.172]    [Pg.535]   
See also in sourсe #XX -- [ Pg.171 , Pg.174 ]




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