Hydrogen bond detection

Journal of Physical Chemistry A

Volumn 110, Issue 12, 2006, Pages 4229-4237

  Thar, Jens ^a   Kirchner, Barbara ^a  

^a UNIVERSITY OF BONN   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

DNA; ENVIRONMENTAL IMPACT; LINEAR SYSTEMS; MOLECULAR DYNAMICS; QUANTUM THEORY; RNA;

ELECTRON NUMBER; INTERACTION ENERGY; ISOLATED BASE PAIRS;

HYDROGEN BONDS;

ALCOHOL DERIVATIVE; DNA; RNA;

ARTICLE; CHEMICAL MODEL; CHEMISTRY; HYDROGEN BOND; QUANTUM THEORY;

ALCOHOLS; DNA; HYDROGEN BONDING; MODELS, CHEMICAL; QUANTUM THEORY; RNA;

EID: 33645876775     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp056133u     Document Type: Article

References (49)

1. Reiher, M.; Sellmann, D.; Hess, B. A. Theor. Chim. Acta 2001, 106, 379.
2. Schuster, P., Zundel, G., Sandorfy, C., Eds. The Hydrogen Bond - Recent developments in theory and experiments; North-Holland Publishing Company: Amsterdam, New York, Oxford, 1976; Vols. I-III.
3. Desiraju, G. R.; Steiner, T. The Weak Hydrogen Bond; Structural Chemistry and Biology Oxford University Press: Oxford, 1999.
4. Scheiner, S. Hydrogen Bonding - A Theoretical Perspective; Oxford University Press: Oxford, 1997.
5. Hadzi, D., Ed.; Theoretical Treatments of Hydrogen Bonding; Wiley Publishers: New York, 1997.
6. Schuster, P., Mikenda, W., Eds.; Hydrogen Bond Research; Springer-Verlag: Berlin, Heidelberg, 1999.
7. Smith, D. A., Ed.; Modeling the Hydrogen Bond; Oxford University Press: Oxford, 1999.
8. Busch, D. H.; Stephenson, N. A. Coord. Chem. Rev. 1990, 100, 119.
9. Anderson, S.; Anderson, H. L.; Sanders, J. K. M. Acc. Chem. Res. 1993, 26, 469.
10. Cacciapaglia, R.; Mandolini, L. Chem. Soc. Rev. 1993, 22, 221.
11. Hoss, R.; Vögtle, F. Angew. Chem., Int. Ed. Engl. 1994, 33, 375.
12. Hubin, T. J.; Busch, D. H. Coord. Chem. Rev. 2000, 200-202, 5.
13. Gerbeleu, N. V.; Arion, V. B.; Stang, P. J. Template synthesis of macrocyclic compounds; Wiley-VCH: Weinheim, 1999.
14. Diederich, F., Stang, P. J., Eds.; Templated Organic Synthesis; Wiley-VCH: Weinheim, 2000.
15. Schalley, C. A., Vögtle, F., Dötz, K. H., Eds. Templates in Chemistry I; Topics in Current Chemistry; Springer-Verlag: Berlin, 2004.
16. Kirchner, B.; Reiher, M. J. Am. Chem. Soc. 2005, 127, 8785.
17. Salvador, P.; Kobko, N.; Wieczorek, R.; Dannenberg, J. J. J. Am. Chem. Soc. 2004, 126, 14190-14197.
18. Wieczorek, R.; Dannenberg, J. J. J. Am. Chem. Soc. 2004, 126, 14198-14205.
19. Klein, R. A.; Mennucci, B.; Tomasi, J. J. Phys. Chem. A 2004, 108, 5851-5863.
20. Kirchner, B. J. Chem. Phys. 2005, 123, 204116-1-204116-13.
21. Lakshmi, B.; Samuelson, A. G.; Jose, K. V. J.; Cadre, S. R.; Arunan, E. New J. Chem. 2005, 29, 371-377.
22. Arunan, E.; Klein, R. A. IUPAC workshop "Hydrogen Bonding and Other Molecular Interactions", Pisa, Italy 5-9 September 2005. See also http://institut.physiochem.uni-bonn.de/IUPAC_Pisa2005/Workshop.html.
23. Pauling, L. The Nature of the Chemical Bond; Cornell University Press: Ithaca, NY, 1939.
24. Pimentell, G. C.; McClellan, A. L. The Hydrogen Bond; Freeman: San Francisco.
25. Steiner, T.; Saenger, W. J. Am. Chem. Soc. 1993, 115, 4540.
26. Chandler, D. Nature 2002, 417, 491.
27. Scheiner, S. In Calculating the Properties of Hydrogen Bonds by ab Initio Methods; Lipkowitz, K. B., Boyd, D. B., Eds.; VCH Publishers: New York, Weinheim, 1991; Vol. 2.
28. Gordon, M. S.; Jensen, J. H. Acc. Chem. Res. 1996, 29, 536-543.
29. Reckien, W.; Peyerimhoff, S. D. J. Chem. Phys. A 2003, 107, 9633.
30. Buenker, R. J.; Peyerimhoff, S. D. Chem. Phys. Lett 1969, 3, 37.
31. Reiher, M.: Kirchner, B. J. Chem. Phys. A 2003, 107, 4141.
32. Davidson, E. R. J. Chem. Phys. 1967, 46, 3320-3324.
33. Roby, K. R. Mol. Phys. 1974, 27, 81.
34. Kirchner, B.: Reiher, M. J. Am. Chem. Soc. 2002, 124, 6206-6215.
35. Reiher, M.; Salomon, O.; Sellmann, D.; Hess, B. A. Chem. Eur. J. 2001, 7, 5195-5202.
36. Reiher, M.; Brehm, G.; Schneider, S. J. Phys. Chem. A 2004, 108, 734-742.
37. Reiher, M.; Neugebauer, J.; Hess, B. A. Z. Phys. Chem. 2003, 217, 91-103.
38. Steiner, T.; Desiraju, G. R. The weak hydrogen bond; Oxford University Press: Oxford, U.K., 1999.
39. M. N. Manalo, X. K.; LiWang, A. J. Am. Chem. Soc. 2005, 127, 17974.
40. Morokuma, K. Acc. Chem. Res. 1977, 10, 294-300.
41. Valdes, H.; Sordo, J. A. J. Phys. Chem. A 2003, 107, 899-907.
42. Luzar, A.; Chandler, D. Phys. Rev. Lett. 1996, 76, 928-931.
43. Becke, A. D. Phys. Rev. B 1988, 38, 3098.
44. Perdew, J. P. Phys. Rev. B 1986, 33, 8822.
45. Stephens, P. J.; Devlin, F. J., Chabalowski, C. F.; Frisch. M. J. J. Chem. Phys. 1994, 98, 11623.
46. Stephens, P. J.; Devlin, F. J.; Chabalowski, C. F.; Frisch, J. M. J. Chem. Phys. 1993, 98, 11623.
47. Ahlrichs, R.; Häser, M.; et al. TURBOMOLE 5.1. Universität Karlsruhe, Karlsruhe, 1999.
48. The turbomole basis set library is available via anonymous ftp from ftp://ftp.chemie.uni-karlsruhe.de/pub/basen.
49. Boys, S. F.; Bernardi, F. Mol. Phys. 1970, 19, 553.