Structure of acetone and dimethyl sulfoxide from Monte Carlo simulations and MM2 caculations

Physics and Chemistry of Liquids

Volumn 45, Issue 1, 2007, Pages 31-39

  Cordeiro, João Manuel Marques ^a  

^a SÃO PAULO STATE UNIVERSITY UNESP   (Brazil)

Author keywords

[No Author keywords available]

Indexed keywords

ACETONE; COMPUTER SIMULATION; CORRELATION METHODS; DIMETHYL SULFOXIDE; HYDROGEN BONDS; MONTE CARLO METHODS; PHASE INTERFACES;

METHYL HYDROGEN; METHYL-OXYGEN INTERACTION;

MOLECULAR STRUCTURE;

ACETONE; COMPUTER SIMULATION; CORRELATION METHODS; DIMETHYL SULFOXIDE; HYDROGEN BONDS; MOLECULAR STRUCTURE; MONTE CARLO METHODS; PHASE INTERFACES;

EID: 34250794103     PISSN: 00319104     EISSN: 10290451     Source Type: Journal    
DOI: 10.1080/00319100600941748     Document Type: Article

References (46)

1. Naim, A Ben (1986) Water and Aqueous Solution, Plenum Press, New York
2. Hansen, J. and McDonald, IR (1986) Theory of Simple Liquids, Academic Press, London
3. (1991) NATO ASI Series. Molecular Liquids: New Perspectives in Physics and Chemistry, Kluwer Academic, Netherlands
4. Cordeiro, MAM, Santana, WP, Cusinato, R. and Cordeiro, JMM (2006) J. Mol. Struct.: THEOCHEM, 759, p. 159.
5. Cordeiro, JMM and Cordeiro, MAM (2004) J. Braz. Chem. Soc., 15, p. 351.
6. Cordeiro, JMM (1999) Mol. Eng., 8, p. 303.
7. Cordeiro, JMM and Freitas, LCG (1999) Z. Naturforsch., 54, p. 110.
8. Freitas, LCG, Cordeiro, JMM and Garbujo, FLL (1999) J. Mol. Liq., 79, p. 1.
9. (2002) Handbook of Chemistry and Physics, Wiley, New York
10. Douglas, TB (1948) J. Am. Chem. Soc., 70, p. 2001.
11. Chesnut, DB (1998) J. Am. Chem. Soc., 120, p. 10504.
12. Cioslowski, J. and Mixon, ST (1993) Inorg. Chem., 32, p. 3209.
13. Kunningham, TP, Cooper, DL, Gerratt, J., Karadakov, PB and Rairnondi, M. (1997) J. Chem. Soc. Faraday Trans., 93, p. 2247.
14. Bertagnolli, H. and Chieux, P. (1989) Phys. Chem., 93, p. 88.
15. Bertagnolli, H., Hoffman, M. and Ostheimer, M. (1988) Z. Phys. Chem., 159, p. 185.
16. Luzar, A., Soper, AK and Chandler, D. (1993) J. Chem. Phys., 99, p. 6836.
17. Onthong, U., Megyes, T., Bako, I., Radnai, T., Grosz, T., Hermansson, K. and Probst, M. (2004) Phys. Chem. Chem. Phys., 6, p. 2136.
18. Koga, Y., Kasahara, Y., Yoshino, K. and Nishikawa, K. (2001) J. Sol. Chem., 30, p. 885.
19. Soper, AK and Luzar, A. (1996) J. Phys. Chem., 100, p. 1357.
20. Rao, BG and Sing, UC (1990) J. Am. Chem. Soc., 112, p. 3803.
21. Luzar, A. and Chandler, D. (1993) J. Chem. Phys., 98, p. 8160.
22. Liu, H., Müller-Plathe, F. and van Gusteren, WF (1995) J. Am. Chem. Soc., 117, p. 4366.
23. Zheng, Y. and Ornstein, RL (1996) J. Am. Chem. Soc., 118, p. 4175.
24. Borin, IA and Skaf, MS (1999) J. Chem. Phys., 110, p. 6412.
25. Skaf, MS (1997) J. Chem. Phys., 107, p. 7996.
26. Bernardi, E. and Stassen, H. (2004) J. Chem. Phys., 120, p. 4860.
27. Mancera, RL, Chalaris, M., Refson, K. and Samios, J. (2004) Phys. Chem. Chem. Phys., 6, p. 94.
28. Strader, ML and Feller, SE (2002) J. Phys. Chem. A, 106, p. 1074.
29. Weerasinghe, S. and Smith, PE (2003) J. Chem. Phys., 118, p. 10663.
30. Kirchner, B. and Hutter, J. (2002) Chem. Phys. Lett., 364, p. 497.
31. Jacobs, SW, Rosenbaum, E. and Wood, D. (1971) Dimethylsulfoxide, Marcel Dekker, N.Y.
32. Martin, D. and Hanthal, H. (1975) Dimethylsulfoxide, Wiley, N.Y.
33. Soper, AK (1997) J. Phys.: Condens. Matter, 9, p. 2399.
34. McLain, SE, Soper, AK and Luzar, A. (2006) J. Chem. Phys., 124, p. 74502.
35. Allen, M. and Tildesley, DJ (1987) Computer Simulation of Liquids, Oxford University Press, Oxford
36. Jorgensen, WL, Brigs, JM and Contreras, ML (1990) J. Phys. Chem., 94, p. 1683.
37. Ferrario, M., Haughney, M., McDonald, IR and Klein, MJ (1990) J. Chem. Phys., 93, p. 5156.
38. Wheeler, DR and Rowley, RL (1998) Mol. Phys., 94, p. 555.
39. Freitas, LCG (1996) DIADORIM Program, Departamento de Química, Universidade Federal de São Carlos
40. Itoh, S. and Ohtaki, H. (1987) Z. Naturforsch., 42, p. 858.
41. Cournier, ME and Jorgensen, WL (1984) Mol. Phys., 51, p. 119.
42. Amey, RL (1968) J. Chem. Phys., 72, p. 3358.
43. Cordeiro, JMM, Cordeiro, MAM, Bosso, ARSA and Politi, JRS (2006) Chem. Phys. Lett., 423, p. 67.
44. Allinger, NL (1977) J. Am. Chem. Soc., 99, p. 8127.
45. PCModel (1989) Serena Software, Bloomington, USA
46. Frurip, DJ, Curtiss, LA and Blander, M. (1978) J. Phys. Chem., 82, p. 2555.