A methodological analysis for the assessment of non-covalent π interactions

Chemical Physics Letters

Volumn 508, Issue 1-3, 2011, Pages 144-148

  Quiñonero, David ^a   Estarellas, Carolina ^a   Frontera, Antonio ^a   Dey, Pere M ^a  

^a UNIVERSITAT DE LES ILLES BALEARS   (Spain)

Author keywords

[No Author keywords available]

Indexed keywords

BASIS SETS; CCSD; CHEMICAL SYSTEMS; ENERGETIC VALUE; HIGH-LEVEL AB INITIO CALCULATIONS; LONE PAIR; NON-COVALENT INTERACTION;

BINDING ENERGY;

CALCULATIONS;

EID: 79955722961     PISSN: 00092614     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.cplett.2011.04.004     Document Type: Article

References (47)

1. H.J. Schneider Angew. Chem. Int. Ed. 48 2009 3924
2. J.L. Atwood, and J.W. Steed Encyclopedia of Supramolecular Chemistry 2004 Marcel Dekker New York
3. E.A. Meyer, R.K. Castellano, and F. Diederich Angew. Chem. Int. Ed. 42 2003 1210
4. A.K. Rappé, and E.R. Bernstein J. Phys. Chem. A 104 2000 6117
5. A. Hesselmann, G. Jansen, and M. Schütz J. Am. Chem. Soc. 128 2006 11730
6. M. Piacenza, and S. Grimme Chem. Phys. Chem. 6 2005 1554
7. K. Müller-Dethlefs, and P. Hobza Chem. Rev. 100 2000 143
8. J.C. Ma, and D.A. Dougherty Chem. Rev. 97 1997 1303
9. D.A. Dougherty Science 271 1996 163
10. E. Cubero, F.J. Luque, and M. Orozco Proc. Natl. Acad. Sci. USA 95 1998 5976
11. M. Mascal, A. Armstrong, and M. Bartberger J. Am. Chem. Soc. 124 2002 6274
12. I. Alkorta, I. Rozas, and J. Elguero J. Am. Chem. Soc. 124 2002 8593
13. D. Quiñonero, C. Garau, C. Rotger, A. Frontera, P. Ballester, A. Costa, and P.M. Dey Angew. Chem. Int. Ed. 41 2002 3389
14. B.L. Schottel, H.T. Chifotides, and K.R. Dunbar Chem. Soc. Rev. 37 2008 68
15. B.P. Hay, and V.S. Bryantsev Chem. Commun. 2008 2417
16. C. Estarellas, A. Frontera, D. Quiñonero, and P.M. Dey Angew. Chem. Int. Ed. 50 2011 415
17. R.E. Dawson, A. Hennig, D.P. Weimann, D. Emery, V. Ravikumar, J. Montenegro, T. Takeuchi, S. Gabutti, M. Mayor, J. Mareda, C.A. Schalley, and S. Matile Nat. Chem. 2 2010 533
18. M. Egli, and S. Sarkhel Acc. Chem. Res. 40 2007 197
19. J.C. Calabrese, D.B. Jordan, A. Boodhoo, S. Sariaslani, and T. Vannelli Biochemistry 43 2004 11403
20. T.J. Mooibroek, P. Gamez, and J. Reedijk Cryst. Eng. Comm. 10 2008 1501
21. C.A. Hunter Chem. Soc. Rev. 23 1994 101
22. T. Kawase, and H. Kurata Chem. Rev. 106 2006 5250
23. R. Bhattacharyya, U. Samanta, and P. Chakrabarti Protein Eng. 15 2002 91
24. M. Gurrath, G. Müller, and H.D. Höltje Perspect Drug Discov. Des. 12 1998 135
25. W. Wang, M. Pitonak, and P. Hobza Chem. Phys. Chem. 8 2007 2107
26. Y. Kodama, K. Nishihata, M. Nishio, and N. Nakagawa Tetrahedron Lett. 18 1977 2105
27. M. Nishio, M. Hirota, and Y. Umezawa The C-H/ π Interaction Evidence, Nature and Consequences 1998 Wiley-VCH Inc., New York
28. S. Tsuzuki, K. Honda, T. Uchimaru, M. Mikami, and K. Tanabe J. Am. Chem. Soc. 122 2000 3746
29. D. Quiñonero, A. Frontera, D. Escudero, P. Ballester, A. Costa, and P.M. Dey Theor. Chem. Account 120 2008 385
30. D.B. Amabilino, P.R. Ashton, V. Balzani, S.E. Boyd, A. Credi, J.Y. Lee, S. Menzer, J.F. Stoddart, M. Venturi, and D.J. Williams J. Am. Chem. Soc. 120 1998 4295
31. R. Ahlrichs, M. Bär, M. Hacer, H. Horn, and C. Kömel Chem. Phys. Lett. 162 1989 165
32. M.W. Feyereisen, G. Fitzgerald, and A. Komornicki Chem. Phys. Lett. 208 1993 359
33. O. Vahtras, J. Almlof, and M.W. Feyereisen Chem. Phys. Lett. 213 1993 514
34. A. Frontera, D. Quiñonero, C. Garau, P. Ballester, A. Costa, and P.M. Dey J. Phys. Chem. A 109 2005 4632
35. D. Quiñonero, C. Garau, A. Frontera, P. Ballester, A. Costa, and P.M. Dey J. Phys. Chem. A 110 2006 5144
36. S. Grimme J. Chem. Phys. 118 2003 9095
37. M. Gerenkamp, and S. Grimme Chem. Phys. Lett. 392 2004 229
38. S.B. Boys, and F. Bernardi Mol. Phys. 19 1970 553
39. J.A. Pople, M. Head-Gordon, and K. Raghavachari J. Chem. Phys. 87 1987 5968
40. G.E. Scuseria, and H.F. Schaefer III J. Chem. Phys. 90 1989 3700
41. MOLPRO, version 2010.1, a package of ab initio programs, H.J. Werner, P.J. Knowles, F.R. Manby, M. Schütz, P. Celani, G. Knizia, T. Korona, R. Lindh, A. Mitrushenkov, G. Rauhut, T.B. Adler, R.D. Amos, A. Bernhardsson, A. Berning, D.L. Cooper, M.J.O. Deegan, A.J. Dobbyn, F. Eckert, E. Goll, C. Hampel, A. Hesselmann, G. Hetzer, T. Hrenar, G. Jansen, C. Köppl, Y. Liu, A. W. Lloyd, R. A. Mata, A. J. May, S.J. McNicholas, W. Meyer, M.E. Mura, A. Nicklass, P. Palmieri, K. Pflüger, R. Pitzer, M. Reiher, T. Shiozaki, H. Stoll, A. J. Stone, R. Tarroni, T. Thorsteinsson, M. Wang, A. Wolf, see http://www.molpro.net.
42. C. Estarellas, X. Lucas, A. Frontera, D. Quiñonero, and P.M. Dey Chem. Phys. Lett. 489 2010 254
43. J.C. Amicangelo, and P.B. Armentrout J. Phys. Chem. A 104 2000 11420
44. S.K. Min, E.C. Lee, H.M. Lee, D.Y. Kim, D. Kim, and K.S. Kim J. Comput. Chem. 29 2008 1208
45. T. Janowski, and P. Pulay Chem. Phys. Lett. 447 2007 27
46. A. Courty, M. Mons, I. Dimicoli, F. Piuzzi, M.P. Gaigeot, V. Breener, P. de Pujo, and P. Millie J. Phys. Chem. A 102 1998 6590
47. J.R. Grover, E.A. Walters, and E.T. Hui J. Chem. Phys. 91 1987 3233