Structures and stability of ionic liquid model with imidazole and hydrogen fluorides chains: Density functional theory study

Chemical Physics Letters

Volumn 425, Issue 1-3, 2006, Pages 167-178

  Gong, Liangfa ^a   Guo, Wenli ^a   Xiong, Jieming ^a   Li, Ruxiong ^a   Wu, Xinmin ^a   Li, Wei ^a  

^a BEIJING INSTITUTE OF PETROCHEMICAL TECHNOLOGY   (China)

Author keywords

[No Author keywords available]

Indexed keywords

AROMATIZATION; HYDROGEN INORGANIC COMPOUNDS; MOLECULAR DYNAMICS; PROBABILITY DENSITY FUNCTION; PROTONS;

AROMATICITY; DENSITY FUNCTIONAL THEORY (DFT); FRONTIER MOLECULAR ORBITAL (FMO); HYDROGEN FLUORIDES; IMIDAZOLE; IONIC LIQUID; MOLECULAR ORBITAL; NATURAL BOND ORBITAL (NBO); NUCLEUS-INDEPENDENT CHEMICAL SHIFTS (NICS);

HYDROGEN BONDS;

EID: 33745111810     PISSN: 00092614     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.cplett.2006.04.001     Document Type: Article

References (30)

1. Wieczorek R., and Dannenberg J.J. J. Am. Chem. Soc. 125 (2003) 8124
2. Zhao Y.-L., and Wu Y.-D. J. Am. Chem. Soc. 124 (2002) 1570
3. Kollman P.A. In: Schaefer III H.F. (Ed). Applications of Electronic Structure Theory vol. 4 (1977), Plenum, New York
4. Alkorta I., Rozas I., and Elguero J. Chem. Soc. Rev. 27 (1998) 163
5. Luis R., Rafael A., David G.-A., and Helena D.y.R. J. Chem. Phys. 114 (2001) 5552
6. Huddleston J.G., Visser A.E., Reichert W.M., Willauer H.D., Broker G.A., and Rogers R.D. Green Chem. 3 (2001) 156
7. Fadeev A.G., and Meagher M.M. Chem. Commun. (2001) 295
8. Chun S., Dzyuba S.V., and Bartsch R.A. Anal. Chem. 73 (2001) 3737
9. Bates E.D., Mayton R.D., Ntai I., and Davis J.H. J. Am. Chem. Soc. Commun. 124 (2002) 926
10. Schäfer T., Rodrigues C.M., Afonso A.M., and Crespo J.G. Chem. Commun. (2001) 1622
11. Sheldon R. Chem. Commun. (2001) 2399
12. Carmichael A.J., Earle M.J., Holbrey J.D., McCormac P.B., and Seddon K.R. Org. Lett. 1 (1999) 997
13. Stark A., MacLean B., and Singer R.D. J. Chem. Soc. Dalton Trans. (1999) 63
14. Chiappe C., Capraro D., Conte V., and Pieraccini D. Org. Lett. 3 (2001) 1061
15. Turner E.A., Pye C.C., and Singer R.D. J. Phys. Chem. A 107 (2003) 2277
16. Matsumoto K., Hagiwara R., Yoshida R., Ito Y., Mazej Z., Benkic P., Zemva B., Tamada O., Yoshino H., and Matsubara S. J. Chem. Soc. Dalton Trans. (2004) 144
17. Karpfen A., and Yanovitskii O. J. Mol. Struct. (Theochem) 314 (1994) 211
18. Berski S., and Latajka Z. J. Mol. Struct. (Theochem) 389 (1997) 147
19. Tschumper G.S., Schaefer H.F., and Yamaguchi Y. J. Chem. Phys. 106 (1997) 9627
20. Becke A.D. J. Chem. Phys. 98 (1993) 5648
21. Lee C., Yang W., and Parr R.G. Phys. Rev. B 37 (1988) 785
22. Perdew J.P., and Wang Y. Phys. Rev. B 45 (1992) 13244
23. Møller C., and Plesset M.S. Phys. Rev. 46 (1934) 618
24. Hehre W.J., Radom L., Schleyer P.v.R., and Pople J.A. Ab Initio Molecular Orbital Theory (1986), Wiley, New York
25. Carpenter J.E., and Weinhold F. J. Mol. Struct. (Theochem) 169 (1988) 41
26. Reed A.E., Curtiss L.A., and Weinhold F. Chem. Rev. 88 (1988) 899
27. Reed A.E., Weinstock R.B., and Weinhold F. J. Chem. Phys. 83 (1985) 735
28. Schleyer P.v.R., Maerker C., Dransfekd A., Jiao H., and Hommes N.v.E. J. Am. Chem. Soc. 118 (1996) 6317
29. Frisch M.J., et al. Gaussian 03: IA32W-G03RevC 02 12-Jun-2004 (2004), Gaussian, Inc, Wallingford, CT
30. Lazzeretti P. Phys. Chem. Chem. Phys. 6 (2004) 217