On the Heats of Formation of Alkanes
DOI:
https://doi.org/10.29356/jmcs.v53i3.990Keywords:
MM4, MP4, B3LYP, Dispersion Energy, Heats of FormationAbstract
A broad diverse test set of alkanes and cycloalkanes previously studied with MM4 calculations has had the heats of formation calculated by several different quantum mechanical methods: HartreeFock, MP2, and MP4, and also by B3LYP and B3LYP + dispersion energy. Overall, three computational methods (MM4, MP4, and B3LYP + dispersion) yield results that are generally of experimental accuracy. These results are analyzed and compared in some detail.
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References
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4. Allinger, N. L.; Tribble, M. T.; Miller, M. A.; Wertz, D. H. J. Am. Chem. Soc. 1971, 93, 1637.
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8. (a) Chen, K.-H.; Lii, J.-H.; Fan, Y.; Allinger, N. L. J. Comput. Chem. 2007, 28, 2391, and references therein. (b) Lii, J.-H. J. Phys. Chem. 2002, 106, 8667.
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12. Allinger, N. L.; Schmitz, L. R.; Motoc, I.; Bender, C.; Labanowski, J. J. Am. Chem. Soc. 1992, 114, 2880. See especially the Supplementary Material.
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17. (a) Labanowski, J.; Schmitz, L. R.; Chen, K.-H.; Allinger, N. L. J. Comput. Chem. 1998, 19, 1421. (b) Schmitz, L. R.; Chen, K.-H.; Labanowski, J.; Allinger, N. L. J. Phys. Org. Chem. 2001, 14, 90. 18. (a) Kristyan, S.; Pulay, P. Chem. Phys. Lett. 1994, 229, 175. (b) Grimme, S. J. Chem. Phys., 124, 034108 (2006). (c) Schwabe, T.; Grimme, S. Phys. Chem. Chem. Phys. 2007, 9, 3397.
19. Verevkin, S. P.; Nolke, M.; Beckhaus, H.-D.; Ruechardt, C. J. Org. Chem. 1997, 62, 4683.
20. (a) Beckhaus, H.-D.; Ruechardt, C.; Lagerwall, D. R.; Paquette, L. A.; Wahl, F.; Prinzbach, H. J. Am. Chem. Soc. 1995, 117, 8885. (b) Beckhaus, H.-D.; Ruechardt, C.; Lagerwall, D. R.; Paquette, L. A.; Wahl, F. Prinzbach, H. J. Am. Chem. Soc. 1994, 116, 11775.
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