Importance of London dispersion effects for the packing of molecular crystals: A case study for intramolecular stacking in a bis-thiophene derivative

Physical Chemistry Chemical Physics

Volumn 12, Issue 30, 2010, Pages 8500-8504

  Moellmann, Jonas ^a   Grimme, Stefan ^a  

^a UNIVERSITY OF MÜNSTER   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 77954989072     PISSN: 14639076     EISSN: None     Source Type: Journal    
DOI: 10.1039/c003432k     Document Type: Article

References (38)

1. W. Koch, and M. C. Holthausen, A Chemist’s Guide to Density Functional Theory, Wiley-VCH, Weinheim, 2001
2. A. J. Stone, The Theory of Intermolecular Forces, Oxford University Press, Oxford, 1997
3. S. L. Price Adv. Drug Delivery Rev., 2004, 56, 301-319
4. J. Antony, S. Grimme Phys. Chem. Chem. Phys., 2006, 8, 5287-5293
5. S. Grimme, J. Antony, T. Schwabe, C. Mück-Lichtenfeld Org. Biomol. Chem., 2007, 5, 741-758
6. J. Gräfenstein, D. Cremer J. Chem. Phys., 2009, 130, 124105.
7. E. R. Johnson, I. D. Mackie, G. A. DiLabio J. Phys. Org. Chem., 2009, 22, 1127-1135
8. T. Sato, H. Nakai J. Chem. Phys., 2009, 131, 224104.
9. L. Petit, L. Lapalu, P. Sautet J. Phys. Chem. C, 2009, 113, 17566.
10. M. A. Buntine, V. J. Hall, J. Kosovel, E. R. T. Tiekink J. Phys. Chem. A, 1998, 102, 2472.
11. T. Kerber, M. Sierka, J. Sauer J. Comput. Chem., 2008, 29, 2088.
12. M. Rohlfing, T. Bredow Phys. Rev. Lett., 2008, 101, 266106.
13. D. C. Sorescu, B. M. Rice J. Phys. Chem. C, 2010, 114, 6734.
14. M. A. Neumann, M. Perrin J. Phys. Chem. B, 2005, 109, 15531.
15. C. M. Zicovich-Wilson, B. Kirtman, B. Civalleri, A. Ramirez-Solis Phys. Chem. Chem. Phys., 2010, 12, 3289.
16. K. Hongo, M. A. Watson, R. S. Sánches-Carrera, T. Iitaka, A. Aspuru-Guzik J. Phys. Chem. Lett., 2010, 1, 1789.
17. K. Pluháčková, S. Grimme, P. Hobza J. Phys. Chem. A, 2008, 112, 12469.
18. S. Grimme Angew. Chem., Int. Ed., 2008, 47, 3430-3434
19. P. Jurečka, J. Černy, P. Hobza, D. R. Salahub J. Comput. Chem., 2007, 28, 555-569
20. S. Grimme, J. Anthony, S. Ehrlich, H. Krieg J. Chem. Phys., 2010, 132, 154104.
21. S. Grimme J. Comput. Chem., 2006, 27, 1787.
22. J. Perdew, K. A. Burke, M. Ernzerhof Phys. Rev. Lett., 1996, 77, 3865.
23. Y. Zhang, W. Yang Phys. Rev. Lett., 1998, 80, 890.
24. J. P. Perdew, A. Ruzsinszky, G. I. Csonka, O. A. Vydrov, G. E. Scuseria, L. A. Constantin, X. Zhou, K. Burke Phys. Rev. Lett., 2008, 100, 136406.
25. F. Weigend, R. Ahlrichs Phys. Chem. Chem. Phys., 2005, 7, 3297.
26. R. Ahlrichs, M. K. Armbruster, M. Bär, H. -P. Baron, R. Bauernschmitt, N. Crawford, P. Deglmann, M. Ehrig, K. Eichkorn, S. Elliott, F. Furche, F. Haase, M. Häser, C. Hättig, A. Hellweg, H. Horn, C. Huber, U. Huniar, M. Kattannek, C. Kölmel, M. Kollwitz, K. May, P. Nava, C. Ochsenfeld, H. Öhm, H. Patzelt, D. Rappoport, O. Rubner, A. Schäfer, U. Schneider, M. Sierka, O. Treutler, B. Unterreiner, M. von Arnim, F. Weigend, P. Weis, and H. Weiss, TURBOMOLE (Vers. 6.0), Universität Karlsruhe, 2009 See also: http://www.turbomole.com
27. R. Ahlrichs, M. Bär, M. Häser, H. Horn, C. Kölmel Chem. Phys. Lett., 1989, 162, 165.
28. K. Eichkorn, O. Treutler, H. Öhm, M. Häser, R. Ahlrichs Chem. Phys. Lett., 1995, 240, 283.
29. C. Hättig, F. Weigend J. Chem. Phys., 2000, 113, 5154.
30. K. Eichkorn, F. Weigend, O. Treutler, R. Ahlrichs Theor. Chem. Acc., 1997, 97, 119.
31. F. Weigend, M. Häser, H. Patzelt, R. Ahlrichs Chem. Phys. Lett., 1998, 294, 143.
32. K. M. Knoblock, C. J. Silvestri, D. M. Collard J. Am. Chem. Soc., 2006, 128, 13680.
33. G. Kresse, J. Hafner Phys. Rev. B: Condens. Matter, 1993, 47, 558.
34. G. Kresse, J. Furthmüller Comput. Mater. Sci., 1996, 6, 15.
35. G. Kresse, J. Furthmüller Phys. Rev. B: Condens. Matter, 1996, 54, 11169.
36. G. Kresse, D. Joubert Phys. Rev. B: Condens. Matter Mater. Phys., 1999, 59, 1758.
37. P. E. Blöchl Phys. Rev. B: Condens. Matter, 1994, 50, 17953.
38. R. M. Stephenson, and S. Malanowski, Handbook of the Thermodynamics of Organic Compounds, Elsevier, New York, 1987