2-(4-Hydroxyphenyl)-4,4-dimethyl-2-oxazoline: X-ray and density functional theory study

Acta Crystallographica Section C: Crystal Structure Communications

Volumn 62, Issue 7, 2006, Pages

  Langer, Vratislav ^a   Gyepesová, Dalma ^b   Scholtzová, Eva ^b   Lustoń, Jozef ^b   Kronek, Juraj ^b   Koóš, Miroslav ^b  

^a CHALMERS UNIVERSITY OF TECHNOLOGY   (Sweden)

^b INSTITUTE OF CHEMISTRY   (Slovakia)

Author keywords

[No Author keywords available]

Indexed keywords

BOUNDARY CONDITIONS; CRYSTAL STRUCTURE; HYDROGEN BONDS; MOLECULAR DYNAMICS; PROBABILITY DENSITY FUNCTION; X RAY ANALYSIS;

2-OXAZOLINE RING; CRYSTAL FIELD; DENSITY FUNCTIONAL THEORY (DFT); HYDROGEN-BOND FORMATION;

ORGANIC COMPOUNDS;

EID: 33745944221     PISSN: 01082701     EISSN: 01082701     Source Type: Journal    
DOI: 10.1107/S0108270106019238     Document Type: Article

References (22)

1. Bassiri, T. G., Levy, A. J. & Litt, M. H. (1967). J. Polym. Sci. Polym. Lett. 5, 871-879.
2. Bernstein, J., Davis, R. E., Shimoni, L. & Chang, N.-L. (1995). Angew. Chem. Int. Ed. Engl. 34, 1555-1573.
3. Boys, S. R & Bernardi, F. (1970). Mol. Phys. 19, 553-566.
4. Brandenburg, K. (2005). DIAMOND. Version 3.0e. Crystal Impact GbR, Bonn, Germany.
5. Bruker (2001). SHELXTL. Version 6.10. Bruker AXS Inc., Madison, Wisconsin, USA.
6. Bylander, D. M., Kleinman, L. & Lee, S. (1990). Phys. Rev. B Condens. Matter, 42, 1394-1403.
7. Cremer, D. & Pople, J. A. (1975). J. Am. Chem. Soc. 97, 1354-1358.
8. Frisch, M. J. et al. (1998). GAUSSIAN98. Revision A7. Gaussian Inc., Pittsburgh, Pennsylvania, USA.
9. Grell, J., Bernstein, J. & Tinhofer, G. (1999). Acta Cryst. B55, 1030-1043.
10. Jeffrey, G. A. (1997). An Introduction to Hydrogen Bonding, pp. 12-15. New York: Oxford University Press.
11. Jones, R. O. & Gunnarsson, O. (1989). Rev. Mod. Phys. 61, 689-746.
12. Kresse, G. & Furthmüller, J. (1996). Comput. Math. Sci. 6, 15-50.
13. Kresse, G. & Hafner, J. (1993). Phys. Rev. B Condens. Matter, 47, 558-561.
14. Kresse, G. & Joubert, J. (1999). Phys. Rev. B Condens. Matter, 59, 1758-1775.
15. Langer, V., Koóš, M., Gyepesová, D., Sládkovičová, M., Lustoň, J. & Kronek, J. (2005). Acta Cryst. C61, o602-o606.
16. Llamas-Saiz, A. L., Foces-Foces, C., Mo, O., Yañez, M. & Elguero, J. (1992). Acta Cryst. B48, 700-713.
17. Lustoň, J., Kronek, J. & Böhme, F. (2006). J. Polym. Sci. Part A Polym. Chem. 44, 343-355.
18. Motherwell, W. D. S., Shields, G. P. & Allen, F. H. (1999). Acta Cryst. B55, 1044-1056.
19. Perdew, J. P., Chevary, J. A., Vosko, S. H., Jackson, K. A., Pederson, M. R., Singh, D. J. & Fiolhais, C. (1992). Phys. Rev. B Condens. Matter, 46, 6671-6687.
20. Sheldrick, G. M. (2002). SADABS. Version 2.03. University of Göttingen, Germany.
21. Siemens (1995). SMART and SAINT. Siemens Analytical X-ray Instruments Inc., Madison, Wisconsin, USA.
22. Teter, M. P., Payne, M. C. & Allan, D. C. (1989). Phys. Rev. B Condens. Matter, 40, 12255-12263.