Coupled cluster and density functional theory studies of the vibrational contribution to the optical rotation of (S)-propylene oxide

Journal of the American Chemical Society

Volumn 128, Issue 3, 2006, Pages 976-982

  Kongsted, Jacob ^a   Pedersen, Thomas Bondo ^b   Jensen, Lasse ^c   Hansen, Aage E ^d,e   Mikkelsen, Kurt V ^d  

^a AARHUS UNIVERSITY   (Denmark)

^b LUND UNIVERSITY   (Sweden)

^c NORTHWESTERN UNIVERSITY   (United States)

^d UNIVERSITY OF COPENHAGEN   (Denmark)

^e NONE   (Denmark)

Author keywords

[No Author keywords available]

Indexed keywords

DENSITY MEASUREMENT (OPTICAL); ELECTROMAGNETIC DISPERSION; OPTICAL PROPERTIES; OPTICAL ROTATION; POLYPROPYLENE OXIDES; THERMAL EFFECTS;

DENSITY FUNCTIONAL THEORY; ROTATORY DISPERSION; SPECIFIC ROTATION; VIBRATIONAL CONTRIBUTION;

MOLECULAR VIBRATIONS;

PROPYLENE OXIDE;

ARTICLE; CALCULATION; CLUSTER ANALYSIS; DENSITY FUNCTIONAL THEORY; GAS ANALYSIS; OPTICS; ROTATION; TEMPERATURE SENSITIVITY; VIBRATION;

EID: 31444441389     PISSN: 00027863     EISSN: None     Source Type: Journal    
DOI: 10.1021/ja056611e     Document Type: Article

References (41)

1. Polavarapu, P. L. Mol. Phys. 1997, 91, 551.
2. Kondru, R. K.; Wipf, P.; Beratan, D. N. Science 1998, 282, 2247.
3. Cheeseman, J. R.; Frisch, M. J.; Devlin, F. J.; Stephens, P. J. J. Phys. Chem. A 2000, 104, 1039.
4. Stephens, P. J.; Devlin, F. J.; Cheeseman, J. R.; Frisch, M. J. J. Phys. Chem. A 2001, 105, 5356.
5. Ruud, K.; Taylor, P. R.; Åstrand, P. O. Chem. Phys. Lett. 2001, 337, 217.
6. Grimme, S. Chem. Phys. Lett. 2001, 339, 380.
7. Polavarapu, P. L. Chirality 2002, 14, 768.
8. Ruud, K.; Helgaker, T. Chem. Phys. Lett. 2002, 352, 533.
9. Mennucci, B.; Tomasi, J.; Cammi, R.; Cheeseman, J. R.; Frisch, M. J.; Devlin, F. J.; Gabrial, S.; Stephens, P. J. J. Phys. Chem. A 2002, 106, 6102.
10. Autschbach, J.; Patchkovskii, S.; Ziegler, T.; van Gisbergen, S. J. A.; Baerends, E. J. J. Chem. Phys. 2002, 117, 581.
11. Polavarapu, P. L. Chirality 2003, 15, 284.
12. Giorgio, E.; Rosini, C.; Viglione, R. G.; Zanasi, R. Chem. Phys. Lett. 2003, 376, 452.
13. Ruud, K.; Stephens, P. J.; Devlin, F. J.; Taylor, P. R.; Cheeseman, J. R.; Frisch, M. J. Chem. Phys. Lett. 2003, 373, 606.
14. Pedersen, T. B.; Sánchez de Merás, A. M. J.; Koch, H. J. Chem. Phys. 2004, 120, 8887.
15. Pedersen, T. B.; Koch, H.; Boman, L.; Sánchez de Merás, A. M. J. Chem. Phys. Lett. 2004, 393, 319.
16. Tam, M. C.; Russ, N. J.; Crawford, T. D. J. Chem. Phys. 2004, 121, 3550.
17. McCann, D. M.; Stephens, P. J.; Cheeseman, J. R. J. Org. Chem. 2004, 69, 8709.
18. Stephens. P. J.; McCann, D. M.; Devlin, F. J.; Cheeseman, J. R.; Frisch, M. J. J. Am. Chem. Soc. 2004, 126, 7514.
19. Kongsted, J.; Pedersen, T. B.; Strange, M.; Osted, A.; Hansen, Aa. E.; Mikkelsen, K. V.; Pawlowski, F.; Jørgensen, P.; Hättig, C. Chem. Phys. Lett. 2005, 401, 385.
20. Ruud, K.; Zanasi, R. Angew. Chem., Int. Ed. 2005, 44, 3594.
21. Stephens, P. J.; McCann, D. M.; Cheeseman, J. R.; Frisch, M. J. Chirality 2005, 17, S52.
22. Mort, B. C.; Autschbach, J. J. Phys. Chem A 2005, 109, 8617.
23. Müller, T.; Wiberg, K. B.; Vaccaro, P. H. J. Phys. Chem. A 2000, 104, 5959.
24. Wilson, S. M.; Wiberg, K. B.; Cheeseman, J. R.; Frisch, M. J.; Vaccaro, P. H. J. Phys. Chem. A 2005, 109, 11752-11764.
25. Schipper, P. R. T.; Gritsenko, O. V.; van Gisbergen, S. J. A.; Baerends, E. J. J. Chem. Phys. 2000, 112, 1344.
26. Gritsenko, O. V.; Schipper, P. R. T.; Baerends, E. J. Chem. Phys. Lett. 1999. 302, 199.
27. Gritsenko, O. V.; Schipper, P. R. T.; Baerends, E. J. Int. J. Quantum Chem. 2000, 76, 407.
28. Autschbach, J.; Ziegler, T.; van Gisbergen, S. J. A.; Baerends, E. J. J. Chem. Phys. 2002, 116, 6930.
29. Åstrand, P. O.; Ruud, K.; Sundholm, D. Theor. Chem. Acc. 2000, 103, 365.
30. Åstrand, P. O.; Ruud, K.; Taylor, P. R. J. Chem. Phys. 2000, 112, 2655.
31. Ruud, K.; Åstrand, P. O.; Taylor, P. R. J. Chem. Phys. 2000, 112, 2668.
32. Dalton, a molecular electronic structure program, release 2.0, 2005; see http://www.kjemi.uio.no/software/dalton/dalton.html.
33. Dunning, T. H., Jr. J. Chem. Phys. 1989, 90, 1007.
34. Kendall, R. A.; Dunning, T. H., Jr.; Harrison, R. J J. Chem. Phys. 1992, 96, 6769.
35. ADF2004.01, SCM, Theoretical Chemistry, Vrije Universiteit, Amsterdam, The Netherlands; see http://www.scm.com.
36. Wiberg, K. B.; Wang, Y.; Vaccaro, P. H.; Cheeseman, J. R.; Trucks, G.; Frisch, M. J. J. Phys. Chem. A 2004, 108, 32.
37. Wiberg, K. B.; Vaccaro, P. H.; Cheeseman, J. R. J. Am. Chem. Soc. 2003, 725, 1888.
38. Wiberg, K. B.; Wang, Y.; Vaccaro, P. H.; Cheeseman, J. R.; Luderer, M. R. J. Phys. Chem. A 2005, 109, 3405.
39. Kumata, Y.; Furukawa, J.; Fueno, T. Bull. Chem. Soc. Jpn. 1970, 43, 3920.
40. Christiansen, O.; Koch, H.; Jørgensen, P. J. Chem. Phys. 1995, 103, 7429.
41. Hald, K.; Pawlowski, F.; Jørgensen, P.; Hättig, C. J. Chem. Phys. 2003, 118, 1292.