Wide spectrum of H⋯H interactions: van der Waals contacts, dihydrogen bonds and covalency

Chemical Physics

Volumn 337, Issue 1-3, 2007, Pages 68-76

  Grabowski, Sławomir J ^a   Sokalski, W Andrzej ^b   Leszczynski, Jerzy ^c  

^a UNIVERSITY OF LODZ   (Poland)

^b WROCLAW UNIVERSITY OF TECHNOLOGY   (Poland)

^c JACKSON STATE UNIVERSITY   (United States)

Author keywords

Dihydrogen bond; H H interaction; Hydrogen bond; Interaction energy components; MP2 method; The Bader theory

Indexed keywords

EID: 34547852389     PISSN: 03010104     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.chemphys.2007.06.042     Document Type: Article

References (53)

1. Richardson T.B., de Gala S., Crabtree R.H., and Siegbahn P.E.M. J. Am. Chem. Soc. 117 (1995) 12875
2. Crabtree R.H., Siegbahn P.E.M., Eisenstein O., and Rheingold A.L. Acc. Chem. Res. 29 (1996) 348
3. Liu Q., and Hoffman R. J. Am. Chem. Soc. 117 (1995) 10108
4. Orlova G., and Scheiner S. J. Phys. Chem. 102 (1998) 260
5. Orlova G., and Scheiner S. J. Phys. Chem. 102 (1998) 4813
6. Grabowski S.J. Chem. Phys. Lett. 312 (1999) 542
7. Grabowski S.J. J. Phys. Chem. A 104 (2000) 5551
8. Cybulski H., Pecul M., and Sadlej J. J. Chem. Phys. 119 (2003) 5094
9. Bader R.F.W. Atoms in Molecules, A Quantum Theory (1990), Oxford University Press, Oxford
10. Popelier P.L.A. J. Phys. Chem. A 102 (1998) 1873
11. Alkorta I., Rozas I., and Elguero J. Chem. Soc. Rev. 27 (1998) 163
12. Rozas I., Alkorta I., and Elguero J. J. Phys. Chem. A 101 (1997) 4236
13. Cotton F.A., Matonic J.H., and Murillo C.A. J. Am. Chem. Soc. 120 (1998) 6047
14. Grabowski S.J., Sokalski W.A., and Leszczynski J. Chem. Phys. Lett. 422 (2006) 334
15. Custelcean R., and Jackson J.E. Chem. Rev. 101 (2001) 1963
16. Epstein L.M., and Shubina E.S. Coord. Chem. Rev. 231 (2002) 165
17. Alkorta I., Zborowski K., Elguero J., and Solimannejad M. J. Phys. Chem. A 110 (2006) 10279
18. Solimannejad M., Amlashi L.M., Alkorta I., and EIguero J. Chem. Phys. Lett. 422 (2006) 226
19. Allen F.H., Davies J.E., Galloy J.E., Johnson J.J., Kennard O., Macrave C.F., Mitchel E.M., Smith J.M., and Watson D.G. J. Chem. Inf. Comput. Sci. 31 (1991) 187
20. Grabowski S.J., Sokalski W.A., and Leszczynski J. J. Phys. Chem. A 108 (2004) 5823
21. Grabowski S.J., Sokalski W.A., and Leszczynski J. J. Phys. Chem. A 109 (2005) 4331
22. Hugas D., Simon S., and Duran M. Struct. Chem. 16 (2005) 257
23. Matta C.F. In: Grabowski S.J. (Ed). Hydrogen Bonding - New Insights. Hydrogen-Hydrogen Bonding; the Non-electrostatic Limit of Closed-shell Interaction Between Two Hydrogen Atoms (2006), Springer
24. Desiraju G.R. Acc. Chem. Res. 35 (2002) 565
25. Dominiak P.M., Makal A., Mallison P.R., Trzcinska K., Eilmes J., Grech E., Chruszcz M., Minor W., and Wozniak K. Chem. Eur. J. 12 (2006) 1941. 2
26. Espinosa E., Alkorta I., Rozas I., Elguero J., and Molins E. Chem. Phys. Lett. 336 (2001) 457
27. Grabowski S.J., Sokalski W.A., and Leszczynski J. J. Phys. Chem. A 110 (2006) 4772
28. Robertson K.N., Knop O., and Cameron T.S. Can. J. Chem. 81 (2003) 727
29. Gilli P., Bertolasi V., Pretto L., Lyčka A., and Gilli G. J. Am. Chem. Soc. 124 (2002) 13554
30. Bürgi H.-B. Angew. Chem., Int. Ed. 14 (1975) 460
31. Dunitz J.D. X-ray Analysis and the Structure of Organic Molecules (1979), Cornell University Press, Ithaca
32. Sobczyk L., Grabowski S.J., and Krygowski T.M. Chem. Rev. 105 (2005) 3513
33. Rozas I., Alkorta I., and Elguero J. Chem. Phys. Lett. 275 (1997) 423
34. Grabowski S.J., Sokalski W.A., Dyguda E., and Leszczynski J. J. Phys. Chem. B 110 (2006) 6444
35. Bader R.F.W. Chem. Rev. 91 (1991) 893
36. Sokalski W.A., Roszak S., and Pecul K. Chem. Phys. Lett. 153 (1988) 153
37. Sokalski W.A., and Roszak S. J. Mol. Struct. (Theochem) 234 (1991) 387
38. Frisch M.J., Trucks G.W., Schlegel H.B., Scuseria G.E., Robb M.A., Cheeseman J.R., Montgomery Jr. J.A., Vreven T., Kudin K.N., Burant J.C., Millam J.M., Iyengar S.S., Tomasi J., Barone V., Mennucci B., Cossi M., Scalmani G., Rega N., Petersson G.A., Nakatsuji H., Hada M., Ehara M., Toyota K., Fukuda R., Hasegawa J., Ishida M., Nakajima T., Honda Y., Kitao O., Nakai H., Klene M., Li X., Knox J.E., Hratchian H.P., Cross J.B., Adamo C., Jaramillo J., Gomperts R., Stratmann R.E., Yazyev O., Austin A.J., Cammi R., Pomelli C., Ochterski J.W., Ayala P.Y., Morokuma K., Voth G.A., Salvador P., Dannenberg J.J., Zakrzewski V.G., Dapprich S., Daniels A.D., Strain M.C., Farkas O., Malick D.K., Rabuck A.D., Raghavachari K., Foresman J.B., Ortiz J.V., Cui Q., Baboul A.G., Clifford S., Cioslowski J., Stefanov B.B., Liu G., Liashenko A., Piskorz P., Komaromi I., Martin R.L., Fox D.J., Keith T., Al- Laham M.A., Peng C.Y., Nanayakkara A., Challacombe M., Gill P.M.W., Johnson B., Chen W., Wong M.W., Gonzalez C., and Pople J.A. Gaussian 03, Revision B.03 (2003), Gaussian Inc., Pittsburgh, PA
39. Lipkowski P., Grabowski S.J., Robinson T.L., and Leszczynski J. J. Phys. Chem. A 108 (2004) 10865
40. Grabowski S.J., Robinson T.L., and Leszczynski J. Chem. Phys. Lett. 386 (2004) 44
41. Moller C., and Plesset M.S. Phys. Rev. 46 (1934) 618
42. Krishnan R., Binkley J.S., Seeger R., and Pople J.A. J. Chem. Phys. 72 (1980) 650
43. Boys S.F., and Bernardi F. Mol. Phys. 19 (1970) 553
44. R.W. Gora, EDS v2.1.2 package, Wroclaw, Poland, Jackson, MS, 1998-2003.
45. Schmidt M.W., Balridge K.K., Boatz J.A., Elbert S.T., Gordon M.S., Jensen J.H., Koseki S., Matsunaga N., Nguyen K.A., Su S.J., Windus T.L., Dupuis M., and Montgomery J.A. J. Comput. Chem. 14 (1993) 1347
46. AIM2000 designed by Friedrich Biegler- König, University of Applied Sciences, Bielefeld, Germany.
47. Gilli G., and Gilli P. J. Mol. Struct. 552 (2000) 1
48. Cremer D., and Kraka E. Angew. Chem., Int. Ed. Engl. 23 (1984) 627
49. Rozas I., Alkorta I., and Elguero J. J. Am. Chem. Soc. 122 (2000) 11154
50. Latajka Z., Bouteller Y., and Scheiner S. Chem. Phys. Lett. 234 (1995) 159
51. Leiserowitz L. Acta Cryst. B32 (1976) 775
52. Pauling L. The Nature of the Chemical Bond. third ed. (1960), Cornell University Press, Ithaca, New York
53. Gora R.W., Grabowski S.J., and Leszczynski J. J. Phys. Chem. A 109 (2005) 6397 and references therein