Theoretical study on the properties of linear and cyclic amides in gas phase and water solution

Journal of Physical Chemistry A

Volumn 110, Issue 29, 2006, Pages 9183-9193

  Aparicio Martinez S ^a,b   Hall, K R ^a   Balbuena, P B ^a  

^a Texas AandM University   (United States)

^b UNIVERSITY OF BURGOS   (Spain)

Author keywords

[No Author keywords available]

Indexed keywords

FREE ENERGY; MATHEMATICAL MODELS; POLARIZATION; POTENTIAL ENERGY; PROBABILITY DENSITY FUNCTION; SCANNING; SOLUTIONS;

CLATHRATE INHIBITORS; POLARIZABLE CONTINUUM MODEL; POTENTIAL ENERGY SURFACES; SOLUTE POLARIZATION;

NITROGEN COMPOUNDS;

EID: 84962408979     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp0611166     Document Type: Article

References (47)

1. Klotz, I. M; Franzen, J. S. J. Am. Chem. Soc. 1962, 84, 3461.
2. Lawson, E. Q.; Sadler, A. J.; Harmatz, D.; Brandau, D. T.; Micanovic, R.; McElroy, R. D.; Middaugh, C. R. J. Biol. Chem. 1984, 259, 2910.
3. Koddermann, T.; Ludwig, R. Phys. Chem. Chem. Phys. 2004, 6, 1867.
4. Senes, A.; Ubarretxena, I.; Engelman, D. M. Proc. Nat. Acad. Sci. U.S.A. 2001, 98, 9056.
5. Derewenda, Z. S.; Lee, L.; Derewenda, U. J. Mol. Biol. 1995, 252, 248.
6. Morozov, A. V.; Kortemme, T.; Tsemekhman, K.; Baker, D. Proc. Nat. Acad. Sci. U.S.A. 2004, 101, 6946.
7. Langley, C. H.; Allinger, N. L. J. Phys. Chem. A 2003, 107, 5208.
8. Vargas, R.; Garza, J.; Dixon, D. A.; Hay, B. P. J. Am. Chem. Soc. 2000, 122, 4750.
9. Hammerschmidt, E. G. Ind. Eng. Chem. Res. 1934, 851, 26.
10. Carroll, J. Natural Gas Hydrates: A Guide for Engineers; Gulf Professional Pub.: Boston, 2003.
11. Sloan, E. D.; Subramanian, S.; Metthews, P. N.; Lederhos, J. P.; Khokar, A. A. Ind. Eng. Chem. Res, 1998, 37, 3124.
12. Storr, M. T.; Rodger, P. M.; Montfort, J. P.; Jussaume, L. A Mechanistic Study of Low Dosage Inhibitors of Clathrate Hydrate Formation. In Foundations of Molecular Modeling and Simulation; AIChE Symposium Series No. 325, 2001.
13. Anderson, B. J.; Tester, J. W.; Borghi, G. P.; Trout, B. L. J. Am. Chem. Soc. 2005, 127, 17852.
14. Sloan, E. D. Clathrate Hydrates of Natural Gases; Marcel Dekker: New York, 1998.
15. Carver, T. J.; Drew, M. G. B.; Rodger, P. M. Phys. Chem. Chem. Phys. 1999, 1, 1807.
16. Storr, M. T.; Taylor, P. C.; Monfort, J. P.; Rodger, P. M. J. Am. Chem. Soc. 2004, 126, 1569.
17. Garcia-Martinez, A.; Teso-Vilar, E.; Garcia-Fraile, A.; Martinez-Ruiz, P. J. Phys. Chem. A 2002, 106, 4942.
18. 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.; Oehterski, 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.11.3; Gaussian, Inc.: Pittsburgh, PA, 2001.
19. Becke, A. D. Phys. Rev. A: At., Mol., Opt. Phys. 1988, 38, 3098.
20. Lee, C.; Yang, W.; Parr. R. G. Phys. Rev. B: Condens. Matter Mater. Phys. 1988, 37, 785.
21. Becke, A. D. J. Chem. Phys. 1993, 98, 5648.
22. Barone, V. Chem. Phys. Lett. 1994, 226, 392.
23. Miertus, S.; Scroco, E.; Tomasi, J. Chem. Phys. 1981, 55, 117.
24. Cossi, M.; Scalmani, G.; Rega, N.; Barone, V. J. Chem. Phys. 2002, 117, 43.
25. Cappelli, C.; Corni, S.; Tomasi, J. J. Phys. Chem. A 2001, 105, 10807.
26. Fantoni, A. C.; Caminati, W. J. Chem. Soc., Faraday Trans. 1996, 92, 346.
27. Pralat, K.; Jadzyn, J.; Balanicka, S. J. Phys. Chem. 1983, 87, 1385.
28. Mantz, Y. A.; Gerard, H.; Iftime, R.; Martyna, G. J. J. Am. Chem. Soc. 2004, 126, 4080.
29. Wiberg, K.; Rush, D. J. J. Org. Chem. 2002, 67, 826.
30. Lauvergnant, D.; Hiberty, P. C. J. Am. Chem. Soc. 1990, 112, 6383.
31. Palmo, K.; Manfors, B.; Mirkin, N. G.; Krimm, S. Biopolym. 2003, 68, 383.
32. Fischer, G. Chem. Soc. Rev. 2000, 29, 119.
33. Rauk, A.; Glover, S. A. J. Org. Chem. 1996, 61, 2337.
34. LaPlanche, L. A.; Rogers, M. T. J. Am. Chem. Soc. 1964, 86, 337.
35. Kirsh, Y. E.; Kalninsh, K. K.; Pestov, D. V.; Shatalov, G. V.; Kuznetsov, V. A.; Krylov, A. V. Russ. J. Phys. Chem. 1996, 70, 802.
36. Kydd, R. A.; Dunham, R. C. J. Mol. Struct. 1980, 69, 79.
37. Marstokk, K. M.; Mollendal, H.; Samdal, S. J. Mol. Struct. 2000, 524, 69.
38. Berg, U.; Bladh, N. J. Comput. Chem. 1996, 17, 396.
39. Lin, C. K.; Chen, S. Y.; Lien, M. H. J. Phys. Chem. 1995, 99, 1454.
40. Duffy, E. M.; Jorgensen, W. L. J. Am. Chem. Soc. 2000, 122, 2878.
41. Åqvist, J.; Hansson, T. J. Phys. Chem. 1996, 100, 9512.
42. Tomasi, J.; Cammi, R.; Mennucci, B. Int. J. Quantum Chem. 1999, 75, 783.
43. Radzicka, A.; Pedersen, L.; Wolfenden, R. Biochemistry 1988, 27, 4538.
44. Alagona, G.; Ghio, C.; Igual, J.; Tomasi, J. J. Mol. Struct. 1990, 204, 253.
45. Jansen, H. B.; Ross, P. Chem. Phys. Lett. 1969, 3, 140.
46. Boys, S. F.; Bernardi, F. Mol. Phys. 1970, 19, 553.
47. Frisch, M. J.; DelBene, J. E.; Binkley, J. S.; Schaefer, H. F. J. Chem. Phys. 1986, 84, 2279.