Application of the quantum cluster equilibrium (QCE) model for the liquid phase of primary alcohols using B3LYP and B3LYP-D DFT methods

Journal of Physical Chemistry B

Volumn 115, Issue 14, 2011, Pages 3936-3941

  Matisz, Gergely ^a,b   Kelterer, Anne Marie ^c   Fabian, Walter M F ^b   Kunsági Máté, Sándor ^a  

^a UNIVERSITY OF PÉCS   (Hungary)

^b UNIVERSITY OF GRAZ   (Austria)

^c GRAZ UNIVERSITY OF TECHNOLOGY   (Austria)

Author keywords

[No Author keywords available]

Indexed keywords

DISPERSIONS; ELECTROMAGNETIC DISPERSION; ETHANOL; LIQUIDS; METHANOL;

ALKYL CHAIN; B3LYP METHOD; BUTAN-1-OL; CLUSTER FORMATIONS; CLUSTER STRUCTURE; CONSTANT PRESSURES; CYCLIC CLUSTERS; DFT METHOD; DISPERSION INTERACTION; HEAT CAPACITIES; HOMOLOGOUS SERIES; LIQUID PHASE; PRIMARY ALCOHOLS; PROPAN-1-OL; QUANTUM CLUSTERS;

DENSITY FUNCTIONAL THEORY;

EID: 79953787654     PISSN: 15206106     EISSN: 15205207     Source Type: Journal    
DOI: 10.1021/jp109950h     Document Type: Article

References (58)

1. Lehmann, S. B. C.; Spickermann, C.; Kirchner, B. J. Chem. Theory Comput. 2009, 5, 1640-1649
2. Lehmann, S. B. C.; Spickermann, C.; Kirchner, B. J. Chem. Theory Comput. 2009, 5, 1650-1656
3. Ludwig, R.; Weinhold, F.; Farrar, T. C. J. Chem. Phys. 1995, 103, 6941-6950
4. Ludwig, R.; Weinhold, F. J. Chem. Phys. 1999, 110, 508-515
5. Ludwig, R.; Weinhold, F. Phys. Chem. Chem. Phys. 2000, 2, 1613-1619
6. Ludwig, R. Angew. Chem., Int. Ed. 2001, 40, 1808-1827
7. Borowski, P.; Jaroniec, J.; Janowski, T.; Wolinski, K. Mol. Phys. 2003, 101, 1413-1421
8. Ludwig, R. ChemPhysChem 2005, 6, 1369-1375
9. Ludwig, R. ChemPhysChem 2005, 6, 1376-1380
10. Ludwig, R; Weinhold, F.; Farrar, T. C. Ber. Bunsen-Ges. Phys. Chem. 1998, 102, 197-204
11. Ludwig, R.; Weinhold, F.; Farrar, T. C. Ber. Bunsen-Ges. Phys. Chem. 1998, 102, 205-212
12. Ludwig, R; Weinhold, F.; Farrar, T. C. Mol. Phys. 1999, 97, 465-477
13. Ludwig, R; Weinhold, F.; Farrar, T. C. Mol. Phys. 1999, 97, 479-486
14. Huelsekopf, M.; Ludwig, R. J. Mol. Liq. 2000, 85, 105-125
15. Huelsekopf, M.; Ludwig, R. J. Mol. Liq. 2002, 98-99, 163-171
16. Weinhold, F. J. Chem. Phys. 1998, 109, 367-372
17. Weinhold, F. J. Chem. Phys. 1998, 109, 373-384
18. Valdez-Gonzalez, M.; Saint-Martin, H.; Hernandez-Cobos, J.; Ayala, R.; Sanchez-Marcos, E.; Ortega-Blake, I. J. Chem. Phys. 2007, 127, 224507
19. Handgraaf, J.; van Erp, T. S.; Meijer, E. J. Chem. Phys. Lett. 2003, 367, 617-624
20. Matisz, G.; Fabian, W. M. F.; Kelterer, A.-M.; Kunsági- Máté, S. J. Mol. Struct. THEOCHEM 2010, 956, 103-109
21. Møller, C.; Plesset, M. S. Phys. Rev. 1934, 46, 618-622
22. Becke, A. D. J. Chem. Phys. 1993, 98, 5648-5652
23. Lee, C.; Yang, W.; Parr, R. G. Phys. Rev. B 1988, 37, 785-789
24. Vosko, S. H.; Wilk, L.; Nusair, M. Can. J. Phys. 1980, 58, 1200-1211
25. Stephens, P. J.; Devlin, F. J.; Chabalowski, C. F.; Frisch, M. J. J. Phys. Chem. 1994, 98, 11623-11627
26. Hehre, W. J.; Ditchfield, R.; Pople, J. A. J. Chem. Phys. 1972, 56, 2257-2261
27. Krishnan, R.; Binkley, J. S.; Seeger, R.; Pople, J. A. J. Chem. Phys. 1980, 72, 650-654
28. Vansteenkiste, P.; Pauwels, E.; Speybroeck, V. Van; Waroquier, M. J. Phys. Chem. A 2005, 109, 9617-9626
29. Tasi, G.; Mizukami, F.; Palinko, I.; Csontos, J.; GyoL
30. Tasi, G.; Mizukami, F. J. Math. Chem. 1999, 25, 55-64
31. Tasi, G.; Mizukami, F.; Csontos, J.; GyoL
32. Huang, Z.; Yu, L.; Dai, Y. Struct. Chem. 2010, 21, 565-572
33. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Scalmani, G.; Barone, V.; Mennucci, B.; Petersson, G. A.; Nakatsuji, H.; Caricato, M.; Li, X.; Hratchian, H. P.; Izmaylov, A. F.; Bloino, J.; Zheng, G.; Sonnenberg, J. L.; Hada, M.; Ehara, M.; Toyota, K.; Fukuda, R.; Hasegawa, J.; Ishida, M.; Nakajima, T.; Honda, Y.; Kitao, O.; Nakai, H.; Vreven, T.; Montgomery, Jr., J. A.; Peralta, J. E.; Ogliaro, F.; Bearpark, M.; Heyd, J. J.; Brothers, E.; Kudin, K. N.; Staroverov, V. N.; Kobayashi, R.; Normand, J.; Raghavachari, K.; Rendell, A.; Burant, J. C.; Iyengar, S. S.; Tomasi, J.; Cossi, M.; Rega, N.; Millam, N. J.; Klene, M.; Knox, J. E.; Cross, J. B.; Bakken, V.; Adamo, C.; Jaramillo, J.; Gomperts, R.; Stratmann, R. E.; Yazyev, O.; Austin, A. J.; Cammi, R.; Pomelli, C.; Ochterski, J. W.; Martin, R. L.; Morokuma, K.; Zakrzewski, V. G.; Voth, G. A.; Salvador, P.; Dannenberg, J. J.; Dapprich, S.; Daniels, A. D.; Farkas, Ö.; Foresman, J. B.; Ortiz, J. V.; Cioslowski, J.; Fox, D. J. Gaussian 09, Revision A.02; Gaussian, Inc.: Wallingford, CT, 2009.
34. Grimme, S.; Antony, J.; Ehrlich, S.; Krieg, H. J. Chem. Phys. 2010, 132, 154104-154122
35. Neese, F. ORCA - an ab initio, Density Functional and Semiempirical program package, Version 2.8; University of Bonn, 2010.
36. Lemmon, E. W.; McLinden, M. O.; Friend, D. G. Thermophysical Properties of Fluid Systems; National Institute of Standards and Technology: Gaithersburg, MD 20899. http://webbook.nist.gov (retrieved January 7, 2010).
37. Kretschmer, C. B.; Nowakowska, J.; Wiebe, R. J. Am. Chem. Soc. 1948, 70, 1788
38. Sepalowa-Michailowa Chem. Abstr. 1940, 3960
39. Fiock, E. F.; Ginnings, D. C.; Holton, W. B. J. Res. Natl. Bur. Stand. (U. S.) 1931, 6, 881-892
40. Winkler, L. W. Chem. Ber. 1905, 38, 3612-3616
41. Price, T. W. J. Chem. Soc. 1915, 107, 188-198
42. Schiff, R. Liebigs Ann. Chem. 1883, 220, 99-101
43. Young, S.; Fortey, E. C. J. Chem. Soc. 1902, 81, 735
44. Atkins, G.; Wallace, T. A. J. Chem. Soc. 1913, 103, 1469
45. Timmermans, J.; Delcourt, Y. J. Chim. Phys. Phys.-Chim. Biol. 1934, 31, 89-90
46. Crismer, L. Chem. Zentralbl. 1904, 75, 1480
47. Brunel, R. F. J. Am. Chem. Soc. 1923, 45, 1336
48. Arbusow, A. E. Z. Phys. Chem., Stoechiom. Verwandtschaftsl. 1928, 131, 55
49. Timmermans, J.; Martin, F. J. Chim. Phys. Phys.-Chim. Biol. 1928, 25, 412
50. Jones, G.; Christian, S. M. J. Am. Chem. Soc. 1939, 61, 82
51. Rao, M. V. P.; Naidu, P. R. J. Chem. Thermodyn. 1976, 8, 73-75
52. Reddy, K. S.; Naidu, P. R. J. Chem. Thermodyn. 1978, 10, 201-202
53. Smyth, C. P.; Walls, W. S. J. Am. Chem. Soc. 1931, 53, 2118
54. Speight, J. G. Langeb s Handbook of Chemistry, 16 th ed.; McGraw-Hill: New York, 2004.
55. Kunsági-Máté, S.; Ortmann, E.; Kollár, L.; Nikfardjam, M. P. J. Phys. Chem. B 2007, 111, 11750-11755
56. Kunsági-Máté, S.; Csók, Zs.; Tuzi, A.; Kollár, L. J. Phys. Chem. B 2008, 112, 11743-11749
57. Kunsági-Máté, S.; Kumar, A.; Sharma, P.; Kollár, L.; Nikfardjam, M. P. J. Phys. Chem. B 2009, 113, 7468-7473
58. Tanaka, R.; Toyama, S.; Murakami, S. J. Chem. Thermodyn. 1986, 18, 63-73