Investigation of structure of liquid 2,2,2 trifluoroethanol: Neutron diffraction, molecular dynamics, and ab initio quantum chemical study

Journal of Chemical Physics

Volumn 121, Issue 24, 2004, Pages 12472-12480

  Bakó, Imre ^a   Radnai, Tamás ^a   Bellisent Funel, Marie Claire ^b  

^a CHEMICAL RESEARCH CENTER   (Hungary)

^b CEA SACLAY   (France)

Author keywords

[No Author keywords available]

Indexed keywords

COMPUTER SIMULATION; CONFORMATIONS; DEUTERIUM; DIMERS; FREQUENCIES; HYDROGEN BONDS; MOLECULAR DYNAMICS; MOLECULAR STRUCTURE; MONTE CARLO METHODS; NEUTRON DIFFRACTION; PROBABILITY DENSITY FUNCTION; QUANTUM THEORY; TEMPERATURE DISTRIBUTION; VIBRATION MEASUREMENT;

DENSITY FUNCTIONAL CALCULATIONS; MOLECULAR CONFORMATIONS; ROOM TEMPERATURES; VIBRATIONAL FREQUENCIES;

ETHANOL;

EID: 22944447165     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1814637     Document Type: Article

References (44)

1. G. Palinkas, E. Hawlicka, and K. Heinzinger, J. Phys. Chem. 91, 4334 (1987).
2. I. M. Schvitsev and K. E. Kusalik, J. Chem. Phys. 100, 5165 (1994).
3. I. Bako, P. Jedlovszky, and G. Palinkas, J. Mol. Liq. 87, 243 (2000).
4. D. G. Montague, I. P. Gibson, and J. C. Dore, Mol. Phys. 44, 1355 (1981).
5. T. Yamaguchi, C. J. Benmore, and A. K. Soper, J. Chem. Phys. 112, 8976 (2000).
6. C. J. Benmore and Y. L. Loh, J. Chem. Phys. 112, 5877 (2001).
7. L. Saiz, J. A. Padro, and E. Guardia, J. Phys. Chem. B 101, 78 (1997).
8. M. Q. Buck, Rev. Biophys. 31, 297 (1998).
9. S. N. Timasheff, Curr. Opin. Struct. Biol. 2, 35 (1992).
10. M. Q. Buck, H. Schwalbe, and C. M. Dobson, J. Mol. Biol. 257, 669 (1996).
11. S. Segawa, T. Fukuno, K. Fujiwara, and Y. Noda, Biopolymers 31, 497 (1991).
12. A. Jasanhoff and A. R. Fehrst, Biochemistry 33, 2129 (1994).
13. T. Radnai, S. Ishiguro, and H. Othaki, J. Solution Chem. 18, 771 (1989).
14. T. Gross, N. Karger, and W. E. Price, J. Mol. Liq. 75, 159 (1989).
15. K. R. Harris, P. J. Newitt, and Z. J. Derlacki, J. Chem. Soc., Faraday Trans. 94, 1963 (1998).
16. V. F. Kalasinsky and H. V. Anjaira, J. Phys. Chem. 84, 1940 (1980).
17. J. W. Larson and T. B. McHalon, J. Am. Chem. Soc. 104, 6255 (1982).
18. C. Lee, W. Yang, and R. G. Parr, Phys. Rev. B 37, 785 (1988).
19. S. Boys and F. Bernandi, Mol. Phys. 19, 553 (1970).
20. M. J. Frisch, G. W. Trucks, H. B. Schlegel et al., GAUSSIAN 98 Revision A.7 Gaussian Inc., Pittsburgh, PA, 1998.
21. T. Radnai, S. Ishiguro, and H. Othaki, J. Solution Chem. 18, 771 (1989).
22. L. Xu, G. T. Fraser, F. J. Lovas, R. D. Suenram, C. W. Gillies, and H. E. Warner, J. Chem. Phys. 103, 9541 (1995).
23. S. Coussan, M. E. Alikhani, J. P. Perchard, and W. Q. Zheng, J. Phys. Chem. A 104, 5475 (2000).
24. D. A. Dixon and B. E. Smart, J. Phys. Chem. 95, 1609 (1991).
25. K. Hagen and K. Hedberg, J. Am. Chem. Soc. 95, 8263 (1973);
26. J. Huang and K. Hedberg, 111, 6909 (1989).
27. R. F. W. Bader, Atoms in molecules (Clarendon, Oxford, 1990).
28. See EPAPS Document No. E-JCPSA6-121-507446 for computed properties of the electron density of the investigated conformers of the 2,2,2 trifluoroehanol and local topological properties of the electron density of the investigated dimmers. A direct link to this document may be found in the online article's HTML reference section. The document may also be reached via the EPAPS homepage (http://www.aip.org/pubservs/epaps.html) or from ftp.aip.org in the directory /epaps/. See the EPAPS homepage for more information.
29. F. Weinhold, J. Chem. Educ. 76, 1141 (1999);
30. A. E. Reed, L. A. Curtiss, and F. Weinhold, Chem. Rev. (Washington, D.C.) 88, 899 (1988).
31. I. Mayer, Chem. Phys. Lett. 332, 381 (2000).
32. I. Mayer and A. Hamza, Program Apost, Budapest 2000-2003, Available via the Internet at the address http:/occam.chemres.hu/programs
33. J. J. Novoa and C. Sosa, J. Phys. Chem. 99, 15837 (1995).
34. L. Gonzalez, O. Mo, and M. Yanez, J. Chem. Phys. 111, 3855 (1999).
35. S. Coussan, M. E. Alikhani, J. P. Perchard, and W. Q. Zheng, J. Phys. Chem. A 104, 5745 (2000).
36. A. K. Soper and P. A. Egelstaff, Mol. Phys. 42, 399 (1981).
37. J. Z. Turner, A. K. Soper, and J. L. Finney, Mol. Phys. 70, 679 (1990).
38. I. P. Gibson and J. C. Dore, Mol. Phys. 37, 1281 (1979);
39. H. Bertagnolli, P. Chieux, and M. D. Zeidler, 32, 759 (1976).
40. R. L. McGreevy and L. Pusztai, Physica B 234-236, 357 (1997).
41. The MCGR programme and its description can be found at http://www.studsvik.uu.se/rmc/rmchome.htm
42. W. L. Jorgensen and J. Tirado-Rives, J. Phys. Chem. 100, 14508 (1996).
43. See http://www.dl.ac.uk/TCSC/Software/DL POLY/main.html
44. A. Geiger, F. H. Stillinger, and A. Rahman, J. Chem. Phys. 70, 4185 (1979).