Effect of hydration on the C‒H···O hydrogen bond: A theoretical study

Journal of Molecular Structure: THEOCHEM

Volumn 847, Issue 1-3, 2007, Pages 68-74

  Qingzhong, Li ^a,b   Wang, Nannan ^a   Zhiwu, Yu ^a  

^a Tsinghua University   (China)

^b YANTAI UNIVERSITY   (China)

Author keywords

Ab initio; Cooperativity; Dimethylsulfoxide; Hydration; Hydrogen bond

Indexed keywords

EID: 36049033734     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.theochem.2007.08.035     Document Type: Article

References (46)

1. Desiraju G.R., and Steiner T. The Weak Hydrogen Bond in Structural Chemistry and Biology (1999), Oxford University Press, Oxford
2. Desiraju G.R. Chem. Commun. 24 (2005) 2995
3. Kamni R.D. Bull. Mat. Sci. 28 (2005) 187
4. Steiner T. Chem. Commun. 8 (1997) 727
5. Scheiner S., Kar T., and Gu Y. J. Biol. Chem. 276 (2001) 9832
6. Wahl M.C., and Sundaralingam M. Trends Biochem. Sci. 22 (1997) 97
7. Auffinger P., and Westhof E. Biophys. J. 71 (1996) 940
8. Musah R.A., Jensen G.M., Rosenfeld R.J., McRee D.E., Goodin D.B., and Bunte S.W. J. Am. Chem. Soc. 119 (1997) 9083
9. Bella J., and Berman H.M. J. Mol. Biol. 264 (1996) 734
10. Marfurt J., and Leumann C. Angew. Chem. Int. Ed. 37 (1998) 175
11. Derewenda Z.S., Derewenda U., and Kobos P.M. J. Mol. Biol. 241 (1994) 83
12. Auffinger P., and Westhof E. J. Mol. Biol. 274 (1997) 54
13. Su Z., Wen Q., and Xu Y.J. J. Am. Chem. Soc. 128 (2006) 6755
14. Scheiner S., Grabowski S.J., and Kar T. J. Phys. Chem. A. 105 (2001) 10607
15. Delanoye S.N., Herrebout W.A., and van der Veken B.J. J. Phys. Chem. A. 109 (2005) 9836
16. Udagawa T., Ishimoto T., Tokiwa H., Tachikawa M., and Nagashima U. J. Phys. Chem. A. 110 (2006) 7279
17. Sarkhel S., and Desiraju G.R. Proteins-Structure Function and Genetics 54 (2004) 247
18. Zhang R., Li H.R., Lei Y., and Han S.J. J. Phys. Chem. B. 109 (2005) 7482
19. Pierce A.C., Sandretto K.L., and Bemis G.W. Proteins-Structure Function and Genetics 49 (2002) 567
20. Kirchner B., and Reiher M. J. Am. Chem. Soc. 124 (2002) 6206
21. Mrazkova E., and Hobza P. J. Phys. Chem. A. 107 (2003) 1032
22. Chang H.C., Jiang J.C., Feng C.M., Su C.C., Chang P.J., and Lin S.H. J. Chem. Phys. 118 (2003) 1802
23. Lei Y., Li H.R., and Han S.J. Chem. Phys. Lett. 380 (2003) 542
24. Kirchner B., and Hutter J. Chem. Phys. Lett. 364 (2002) 497
25. Wulf A., and Ludwig R. Chem. Phys. Chem. 7 (2006) 266
26. Kirchner B., and Hutter J. J. Chem. Phys. 121 (2004) 5133
27. Reiher M., and Kirchner B. J. Phys. Chem. A. 107 (2003) 4141
28. Yu Z.W., and Quinn P.J. Bioscience Reports 14 (1994) 259
29. Boys S.F., and Bernardi F. Mol. Phys. 19 (1970) 553
30. Reed A.E., Curtiss L.A., and Weinhold F. Chem. Rev. 88 (1988) 899
31. Cancès M.T., Mennucci B., and Tomasi J. J. Chem. Phys. 107 (1997) 3032
32. Mennucci B., and Tomasi J. J. Chem. Phys. 106 (1997) 5151
33. Mennucci B., Cancès E., and Tomasi J. J. Phys. Chem. B. 101 (1997) 10506
34. Tomasi J., Mennucci B., and Cancès E. J. Mol. Struct. (Theochem) 464 (1999) 211
35. E.D. Glendening, A.E. Reed, J.E. Carpenter and F. Weinhold, NBO Version 3.1.
36. Wolinski K., Hilton J.F., and Pulay P. J. Am. Chem. Soc. 112 (1990) 8251
37. M.J. Frisch, et al. Gaussian 03, revision B.03; Gaussian, Inc.: Pittsburgh, PA, 2003.
38. Desiraju G.R. Acc. Chem. Res. 24 (1991) 290
39. Taylor R., and Kennard O. J. Am. Chem. Soc. 104 (1982) 5063
40. Li B. J. Phys. Chem. A. 107 (2003) 11517
41. Mizuno K., Imafuji S., Ochi T., and Meada S. J. Phys. Chem. B. 104 (2000) 11001
42. Li X.S., Liu L., and Schlegel H.B. J. Am. Chem. Soc. 124 (2002) 9639
43. Kar T., and Scheiner S. J. Phys. Chem. A. 108 (2004) 9161
44. Parraa R.D., Bulusu S., and Zeng X.C. J. Chem. Phys. 118 (2003) 3499
45. Liu G.Q., Wang H.F., and Li W.Z. J. Mol. Struct. (Theochem) 772 (2006) 103
46. Wang Z.X., and Duan Y. J. Theoret. Comput. Chem. 4 (2005) SI 689