Using B3LYP and WB97XD methods were calculated thermodynamic parameters of 17 reactions and compared with the experimentally determined values. Used methods are almost the same high accuracy allow us to estimate the thermodynamic parameters of chemical reactions and prevent systematic errors.
квантово-химические методы, B3LYP, WB97XD, энтальпия, энтропия, quantum-chemical methods, B3LYP, WB97XD, enthalpy, entropy
1. L. Piela. Ideas of Quantum Chemistry. Elsevier, San Diego, 2014. 1078 p.
2. E.G. Lewars. Computational Chemistry: Introduction to the Theory and Application of Molecular and Quantum Mechanics. Kluwer Acad. Pub., New York, 2010.600 p.
3. S. M. Bachrach. Computational Organic Chemistry. Wiley, New Jersey, 2007. 478 p.
4. K. Han, T. Chu. Reaction Rate Constant Computations: Theories and Applications. RSC, Cambridge, 2013.400 p.
5. V. Mittal. Modeling and Prediction of Polymer Nanocoposite Properties. Wiley-VCH, Weinheim, 2013.350 p.
6. W. Koch, M. C. Holthansen. A Chemist´s Guide to Density Functional Theory. Wiley-VCH, Weinheim, 2001. 293 p.
7. D. S. Sholl, J. A. Steckel. Density Functional Theory. A Practical Introduction. Wiley, New Jersey, 2009. 238 p.
8. J.-D. Chai, M. Head-Gordon, Phys.Chem.Chem.Phys., 10, 44, 6615-6620 (2008).
9. A. Pedone, J. Bloine, S. Monti, G. Prampolini, V. Barone, Chem.Phys.Phys.Chem., 12, 4, 1000-1006 (2010).
10. M. Petković, J.Phys.Chem. A, 116, 1, 364-374 (2012).
11. G. M. Hrapkovskiy, D. V. Chachkov, E. N. Nikolaeva, A.G.Shamov. Vestnik KGTU, 20, 55-67 (2011).
12. SRC Handbook of Chemistry and Physics. 90th Edition. Ed. R. Lide. CRC Press, Boca Raton, 2010. 2804 p.
13. A. Bodi, P. Hemberg, Th. Gerber, J.Chem.Thermodyn., 58, 292-299 (2013).
14. P. Vansteenkiste, T. Verstaelen, V. V. Speybroeck, M. Waroquier, Chem.Phys.,328, 1-3, 251-258 (2006).
15. I. I. Marochkin, O. V. Dorofeeva, Ind.Eng.Chem.Res., 51, 14, 5372-5373 (2012).
16. Z.-X. Zeng, X.-N. Li, W.-L. Xye, Ch.-Sh. Zhang, Sh.-Ch. Bian, Ind.Eng.Chem.Res., 49, 12, 5543-5548 (2010).
17. Frisch M.J., Trucks G.W., Schlegel H.B., ..., Johnson B., Chen W., Wong M.W., Gonzalez C., Pople J.A. GAUSSIAN 09. Gaussian Inc., PA, 2009.
