Entropies in Solution from Entropies in the Gas Phase

Journal of Physical Chemistry A

Volumn 108, Issue 14, 2004, Pages 2720-2725

  Leung, Bonnie O ^a   Reid, Darren L ^a,b   Armstrong, David A ^a   Rauk, Arvi ^a  

^a UNIVERSITY OF CALGARY   (Canada)

^b PFIZER INC   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

GASEOUS-PHASE ENTROPY; ISODENSITY SURFACES; SELF-CONSISTENT REACTION FIELD (SCRF); SOLVATION MODELS;

BONDING; CHEMICAL ACTIVATION; DEGREES OF FREEDOM (MECHANICS); ETHYLENE; FREE ENERGY; HYDROGEN; INERT GASES; METHANOL; MOLECULAR VIBRATIONS; SOLUTIONS; SOLVENTS;

ENTROPY;

EID: 1942438163     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp030265a     Document Type: Article

References (48)

1. (a) Klamt, A.; Schüümann, G. J. Chem. Soc., Perkin Trans. 2 1993, 799-805.
2. (b) Andzelm, J.; Kolmel, C.; Klamt, A. J. Chem, Phys. 1995, 103, 9312-9320.
3. Barone, V.; Cossi, M.; Tomasi, J. J. Chem. Phys. 1997, 107, 3210-3221.
4. Wolfe, S.; Kim, C.-K.; Yang, K.; Weinberg, N.; Shi, Z. J. Am. Chem. Soc. 1995, 117, 4240-4260.
5. Wolfe, S.; Shi, Z.; Yang, K.; Ro, S.; Weinberg, N.; Kim, C.-K. Can. J. Chem. 1998, 76, 114-124.
6. Wagman, D. D.; Evans, W. H.; Parker, V. B.; Schumm, R. H.; Halow, I.; Bailey, S. M.; Churney, K. L.; Nuttall, R. L. J. Phys. Chem. Ref. Data 1982, 11, Supplement No. 2.
7. Cabani, S.; Gianni, P.; Mollica, V.; Lepori, L. J. Solution Chem. 1981, 10, 563-595.
8. Abraham, M. H. J. Am. Chem. Soc. 1981, 103, 6742-6744.
9. Ben-Naim, A.; Marcus, Y. J. Chem. Phys. 1984, 81, 2016-2027.
10. Wertz, D. H. J. Am. Chem. Soc. 1980, 102, 5316-5322.
11. Schmid, R. Monatsh. Chem. 2001, 132, 1295-1326.
12. Graziano, G.; Lee, B. Biophys. Chem. 2002, 101, 173-185.
13. Garde, S.; Garcia, A. E.; Pratt, L. R.; Hummer, G. Biophys. Chem. 1999, 78, 21-32.
14. Graciano, C. Can. J. Chem. 1998, 76, 437-444.
15. Schmid, R.; Matyushov, D. V. J. Phys. Chem. 1995, 99, 2393-2402.
16. Soda, K. J. Phys. Soc. Jpn. 1993, 62, 1782-1793.
17. Lee, B. Biopolymers 1991, 31, 993-1008.
18. Dionisio, M. S.; Ramos, J. J. M.; Goncalves, R. M. Can. J. Chem. 1990, 68, 1937-1949.
19. Gallicchio, E.; Kubo, M. M.; Levy, R. M. J. Phys. Chem. B 2000, 104, 6271-6285.
20. Tomas-Oliveira, I.; Wodak, S. J. J. Chem. Phys. 1999, 111, 8576-8587.
21. Aranow, M.; Witten, L. J. Phys. Chem. 1960, 64, 1643.
22. Howarth, O. W. J. Chem. Soc., Faraday Trans 1 1975, 71, 2303.
23. Osinga, M. J. Am. Chem. Soc. 1979, 101, 1621.
24. Roduner, E.; Bartels, D. M. Ber. Bunsen-Ges. Phys. Chem. 1992, 96, 1037-1042.
25. McQuarrie, D. A. Statistical Thermodynamics; Harper & Row: New York, 1973.
26. Guthrie, J. P. J. Phys. Chem. A 2001, 105, 8495-8499.
27. Frost, A. A.; Pearson, R. G. Kinetics and Mechanism; John Wiley & Sons: New York, 1953; pp 96-98.
28. (a) Reiss, H.; Frisch, H. L.; Lebowitz, J. L. J. Chem. Phys. 1959, 31, 369.
29. (b) Reiss, H. In Statistical Mechanics and Statistical Methods in Theory and Applications; Landman, U., Ed.; Plenum Press: New York, 1976; pp 99-140.
30. Mezyk, S. P.; Bartels, D. M. J. Phys. Chem. 1994, 98, 10578-10583.
31. Mezyk, S. P.; Bartels, D. M. J. Phys. Chem. A 1997, 101, 1329-1333.
32. Lossack, A. M.; Roduner, E.; Bartels, D. M. Chem. Phys. Lett. 2001, 342, 524-528.
33. Reid, D. L.; Shustov, G. V.; Armstrong, D. A.; Rauk, A.; Schuchmann, M. N.; Akhlaq, M. S.; von Sonntag, C. Phys. Chem. Chem. Phys. 2002, 4, 2965-2974.
34. Pierotti, R. A. Chem. Rev. 1976, 76, 717-726.
35. Foresman, J. B.; Keith, T. A.; Wiberg, K. B.; Snoonian, J.; Frisch, M. J. J. Phys. Chem. 1996, 100, 16098-16104.
36. (a) Chipman, D. M. J. Chem. Phys. 1997, 106, 10194-10206.
37. (b) Zhan, C.; Bentley, J.; Chipman, D. M. J. Chem. Phys. 1998, 108, 177-192.
38. (c) Chipman, D. M. J. Chem. Phys. 2000, 112, 5558-5565.
39. Dupuis, M.; Marques, A.; Davidson, E. R. HONDO 2000; based on HONDO 95.3; Quantum Chemistry Program Exchange (QCPE): Indiana University, Bloomington, IN.
40. Chuang, Y.-Y.; Radhakrishnan, M. L.; Fast, P. L.; Cramer, C. J.; Truhlar, D. G. J. Phys. Chem. A 1999, 103, 4893-4909.
41. This value was derived from data in Table 13 of ref 36 by comparing aqueous (ESP)- and gaseous-phase rate constants, with tunneling (CVT/μOMT), and without (CVT).
42. Stull, D. R.; Westrum, E. F., Jr.; Sinke, G. C. The Chemical Thermodynamics of Organic Compounds; John Wiley & Sons: New York, 1969.
43. Bocek, K. J. Chromatogr. 1979, 162, 209-214.
44. 2 with that of the H atom, assuming that the entropy of solvent polarization is the same for the two.
45. Graciano, G. Phys. Chem. Chem. Phys. 1999, 1, 3567-3576.
46. Graziano, G. Phys. Chem. Chem. Phys. 1999, 1, 1877-1886.
47. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Zakrzewski, V. G.; Montgomery, J. A., Jr.; Stratmann, R. E.; Burant, J. C.; Dapprich, S.; Millam, J. M.; Daniels, A. D.; Kudin, K. N.; Strain, M. C.; Farkas, O.; Tomasi, J.; Barone, V.; Cossi, M.; Cammi, R.; Mennucci, B.; Pomelli, C.; Adamo, C.; Clifford, S.; Ochterski, J.; Petersson, G. A.; Ayala, P. Y.; Cui, Q.; Morokuma, K.; Malick, D. K.; Rabuck, A. D.; Raghavachari, K.; Foresman, J. B.; Cioslowski, J.; Ortiz, J. V.; Stefanov, B. B.; Liu, G.; Liashenko, A.; Piskorz, P.; Komaromi, I.; Gomperts, R.; Martin, R. L.; Fox, D. J.; Keith, T.; Al-Laham, M. A.; Peng, C. Y.; Nanayakkara, A.; Gonzalez, C.; Challacombe, M.; Gill, P. M. W.; Johnson, B. G.; Chen, W.; Wong, M. W.; Andres, J. L.; Head-Gordon, M.; Replogle, E. S.; Pople, J. A. Gaussian 98, revision A.7; Gaussian, Inc.: Pittsburgh, PA, 1998.
48. Scott, A. P.; Radom, L. J. Phys. Chem. 1996, 100, 16502-16513.