Ethyl acetate: X-ray, solvent and computed structures

ChemPhysChem

Volumn 14, Issue 4, 2013, Pages 799-804

  Boese, A Daniel ^a   Kirchner, Michael ^b   Echeverria, Gustavo A ^c   Boese, Roland ^b  

^a HUMBOLDT UNIVERSITY   (Germany)

^b UNIVERSITY OF DUISBURG ESSEN   (Germany)

^c FACULTAD DE CIENCIAS EXACTAS   (Argentina)

Author keywords

density functional calculations; ethyl acetate; isomerization; molecular crystals; x ray diffraction

Indexed keywords

ACETIC ACID DERIVATIVE; ACETIC ACID ETHYL ESTER; SOLVENT;

ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; QUANTUM THEORY; X RAY CRYSTALLOGRAPHY;

ACETATES; CRYSTALLOGRAPHY, X-RAY; MODELS, MOLECULAR; QUANTUM THEORY; SOLVENTS;

EID: 84875146104     PISSN: 14394235     EISSN: 14397641     Source Type: Journal    
DOI: 10.1002/cphc.201200724     Document Type: Article

References (35)

1. W. Riemenschneider, H. M. Bolt, in Ullmann's Encyclopedia of Industrial Chemistry, Wiley VCH, Weinheim, 2005.
2. D. Jelisavac, D. C. Cortés Gómez, H. V. L. Nguyen, L. W. Sutikdja, W. Stahl, I. Kleiner, J. Mol. Spectrosc. 2009, 257, 111.
3. P. I. Nagy, F. R. Tejada, J. G. Sarver, W. S. Messer, Jr., J. Phys. Chem. A 2004, 108, 10173.
4. J. P. Terhorst, W. L. Jorgensen, J. Chem. Theory Comput. 2010, 6, 2762.
5. W. B. Schweizer, J. D. Dunitz, Helv. Chim. Acta 1982, 65, 1547.
6. A. Nangia, G. R. Desiraju, Chem. Commun. 1999, 605.
7. I. D. Brown, J. Solution Chem. 1987, 16, 205.
8. F. H. Allen, Acta Crystallogr. Sect. B 2002, 58, 380.
9. S. Grimme, J. Comput. Chem. 2006, 27, 1787.
10. B. Civalleri, C. Zicovich-Wilson, L. Valenzano, P. Ugliengo, CrystEngComm 2008, 10, 405.
11. VASP 5.2.12, G. Kresse, et al., http://cms.mpi.univie.ac.at/vasp/vasp. html.
12. G. Kresse, J. Joubert, Phys. Rev. B 1999, 59, 1758.
13. TURBOMOLE 6.2, R. Ahlrichs, et al., University of Karlsruhe, 2011, http://www.turbomole.gmbh.com.
14. F. Weigend, R. Ahlrichs, Phys. Chem. Chem. Phys. 2005, 7, 3297.
15. T. H. Dunning, J. Chem. Phys. 1989, 90, 1007.
16. R. A. Kendall, T. H. Dunning, R. J. Harrison, J. Chem. Phys. 1992, 96, 6796.
17. MOLPRO, H.-J. Werner, et al., a package of ab initio programs, version 2010.1, http://www.molpro.net.
18. QMPot, M. Sierka, C. Tuma, T. Kerber, J. Sauer.
19. J. M. L. Martin, G. de Oliveira, J. Chem. Phys. 1999, 111, 1843.
20. A. D. Boese, J. M. L. Martin, W. Klopper, J. Phys. Chem. A 2007, 111, 11122.
21. R. Boese, M. Nussbaumer, in Correlations, Transformations, and Interactions in Organic Crystal Chemistry (Eds.:, D. W. Jones, A. Katrusiak,), Oxford University Press, Oxford, 1994, pp. 20 - 37.
22. R. Boese, H.-C. Weiss, D. Bläser, Angew. Chem. 1999, 111, 1042; Angew. Chem. Int. Ed. 1999, 38, 988.
23. S. Tosoni, A. D. Boese, J. Sauer, J. Phys. Chem. C 2011, 115, 24871.
24. P. van der Sluis, A. L. Spek, Acta Crystallogr. Sect. A 1990, 46, 194. Sometimes this method is used after some effort to model the disorder.
25. G. Barr, W. Dong, C. J. Gilmore, A. Parkin, C. C. Wilson, J. Appl. Crystallogr. 2005, 38, 833.
26. I. Bruno, J. Cole, M. Kessler, J. Luo, W. Motherwell, L. Purkis, B. Smith, R. Taylor, R. Cooper, S. Harris, A. Orpen, J. Chem. Inf. Model. 2004, 44, 2133 - 2144.
27. J. Manning, V. J. Klimkowski, K. Siam, J. D. Ewbank, L. Schäfer, J. Mol. Struct. THEOCHEM 1986, 139, 305 - 314.
28. M. Sugino, H. Takeuchi, T. Egawa, S. Konaka, J. Mol. Struct. 1991, 245, 357.
29. Ref. codes in CSD: AVAJIQ, RAJBEK, and PIWKOV02.
30. Bruker AXS, SMART APEX 2 Vers. 3.0, 2009.
31. Bruker AXS, TWINABS-scaling for twinned crystals-Version 2008/2, 2008.
32. Bruker AXS, SHELXTL Vers. 2008/4, 2008.
33. O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard, H. Puschmann, J. Appl. Crystallogr. 2009, 42, 339.
34. G. M. Sheldrick, Acta Crystallogr. Sect. A 2007, 64, 112.
35. C. F. Macrae, I. J. Bruno, J. A. Chisholm, P. R. Edgington, P. McCabe, E. Pidcock, L. Rodriguez-Monge, R. Taylor, J. van de Streek, P. A. Wood, J. Appl. Crystallogr. 2008, 41, 466.