Raman optical activity spectra of chiral transition metal complexes

Chemical Physics

Volumn 346, Issue 1-3, 2008, Pages 212-223

  Luber, Sandra ^a   Reiher, Markus ^a  

^a ETH ZURICH   (Switzerland)

Author keywords

Density functional calculations; Optical activity; Raman spectroscopy; Vibrational spectroscopy

Indexed keywords

EID: 42649124598     PISSN: 03010104     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.chemphys.2008.01.046     Document Type: Article

References (80)

1. Barron L.D., Boogard M.P., and Buckingham A.D. J. Am. Chem. Soc. 95 (1973) 603
2. Hug W., Kint S., Bailey G., and Scherer J.R. J. Am. Chem. Soc. 97 (1975) 5589
3. Barron L.D. Molecular Light Scattering and Optical Activity. second ed. (2004), Cambridge University Press, Cambridge
4. Barron L.D., Hecht L., McColl I., and Blanch E.W. Mol. Phys. 102 (2004) 731
5. Nafie L.A., and Che D. In: Evans M., and Kielich S. (Eds). Modern Nonlinear Optics Part 3. Advances in Chemical Physics vol. 85 (1993), John Wiley & Sons, New York
6. Hug W. Chem. Phys. 264 (2001) 53
7. Fedorovsky M. Comput. Lett. 2 (2006) 233
8. Herrmann C., and Reiher M. Top. Curr. Chem. 268 (2007) 85
9. Pecul M., and Ruud K. Int. J. Quantum Chem. 104 (2005) 816
10. Polavarapu P.L. Int. J. Quantum Chem. 106 (2006) 1809
11. Crawford T.D. Theor. Chem. Acc. 115 (2006) 227
12. Herrmann C., Ruud K., and Reiher M. Chem. Phys. 343 (2008) 200
13. McColl I.H., Blanch E.W., Gill A.C., Rhie A.G.O., Ritchie M.A., Hecht L., Nielsen K., and Barron L.D. J. Am. Chem. Soc. 125 (2003) 10019
14. McColl I.H., Blanch E.W., Hecht L., and Barron L.D. J. Am. Chem. Soc. 126 (2004) 8181
15. Blanch E.W., Gill A.C., Rhie A.G.O., Ritchie M.A., Hecht L., Nielsen K., and Barron L.D. J. Mol. Biol. 343 (2004) 467
16. Blanch E.W., McColl I.H., Hecht L., Nielsen K., and Barron L.D. Vib. Spectrosc. 35 (2004) 87
17. Jalkanen K.J., Nieminen R.M., Friemand K., Bohr J., Bohr H., Wade R.C., Tajkhorshid E., and Suhai S. Chem. Phys. 265 (2001) 125
18. Gargaro A.R., Barron L.D., and Hecht L. J. Raman Spectrosc. 24 (1993) 91
19. Jalkanen K.J., Würtz Jürgensen V.J., Claussen A., Rahim A., Jensen G.M., Wade R.C., Nardi F., Jung C., Degtyarenko I.M., Nieminen R.M., Herrmann F., Knapp-Mohammady M., Niehaus T.A., Friemand K., and Suhai S. Int. J. Quantum Chem. 106 (2006) 1160
20. Jalkanen K.J., Würtz Jürgensen V., and Degtyarenko I.M. Adv. Quantum Chem. 50 (2005) 91
21. Macleod N.A., Butz P., Simons J.P., Grant G.H., Baker C.M., and Tranter G.E. Phys. Chem. Chem. Phys. 7 (2005) 1432
22. Lamparska E., Liégeois V., Quinet O., and Champagne B. ChemPhysChem 7 (2006) 2366
23. Liégeois V., Quinet O., and Champagne B. Int. J. Quantum Chem. 106 (2006) 3097
24. Pecul M. Chem. Phys. Lett. 427 (2006) 166
25. Zuber G., and Hug W. Helv. Chim. Acta 87 (2004) 2208
26. Zuber G., Goldsmith M.-R., Beratan D.N., and Wipf P. ChemPhysChem 6 (2005) 595
27. Ruud K., Helgaker T., and Bouř P. J. Phys. Chem. A 106 (2002) 7448
28. Pecul M., Rizzo A., and Leszczynski J. J. Phys. Chem. A 106 (2002) 11008
29. Herrmann C., Ruud K., and Reiher M. ChemPhysChem 7 (2006) 2189
30. Reiher M., Liégeois V., and Ruud K. J. Phys. Chem. A 109 (2005) 7567
31. Sato H., Taniguchi T., Monde K., Nishimura S.-I., and Yamagishi A. Chem. Lett. 35 (2006) 364
32. He Y., Cao X., Nafie L.A., and Freedman T.B. J. Am. Chem. Soc. 123 (2001) 11320
33. D.A. Young, Ph.D. Thesis, Syracuse University, 1986.
34. Freedman T.B., Cao X., Young D.A., and Nafie L.A. J. Phys. Chem. A 106 (2002) 3560
35. Bauernschmitt R., Häser M., Treutler O., and Ahlrichs R. Chem. Phys. Lett. 264 (1997) 573
36. Botschwina P., Heyl A., Oswald M., and Hirano T. Spectrochim. Acta Part A 53 (1997) 1079
37. Botschwina P., Sebald P., Figgen D., and Stoll H. Mol. Phys. 105 (2007) 1193
38. Lim I.S., Botschwina P., Oswald R., Barone V., Stoll H., and Schwerdtfeger P. J. Chem. Phys. 127 (2007) 104313
39. Long D.A. The Raman Effect: A Unified Treatment of the Theory of Raman Scattering by Molecules (2002), John Wiley & Sons, New York
40. Polavarapu P.L., and Deng Z. Faraday Discuss. 99 (1994) 151
41. Placzek G. In: Marx E. (Ed). Handbuch der Radiologie vol. 6 (1934), Akademische Verlagsgesellschaft, Leipzig 205
42. Nafie L.A. Chem. Phys. 205 (1996) 309
43. Nafie L.A. Theor. Chem. Acc. 119 (2008) 39
44. Jensen L., Autschbach J., Krykunov M., and Schatz G.C. J. Chem. Phys. 127 (2007) 134101
45. Coriani S., Pecul M., Rizzo A., Jørgensen P., and Jaszuński M. J. Chem. Phys. 117 (2006) 6417
46. Buckingham A.D., and Longuet-Higgins H.C. Mol. Phys. 14 (1968) 63
47. Olsen J., and Jørgensen P. Modern Electronic Structure Theory Part II. Advanced Series in Physical Chemistry vol. 2 (1995), World Scientific, Singapore
48. Helgaker T., Ruud K., Bak K.L., Jørgensen P., and Olsen J. Faraday Discuss. 99 (1994) 165
49. Linderberg J., and Öhrn Y. Propagators in Quantum Chemistry. second ed. (2004), John Wiley & Sons, New York
50. Helgaker T., Jørgensen P., and Olsen J. Molecular Electronic-Structure Theory. first ed. (2000), Wiley and Sons, New York
51. Casida M.E. In: Chong D.P. (Ed). Recent Advances in Density Functional Methods Part 1 (1995), World Scientific, Singapore
52. Jensen F. Introduction to Computational Chemistry. first ed. (1998), John Wiley & Sons, New York
53. London F. J. Phys. Radium 8 (1937) 397
54. Pedersen T.B., and Hansen A.E. Chem. Phys. Lett. 246 (1995) 1
55. Pedersen T.B., Koch H., and Ruud K. J. Chem. Phys. 110 (1999) 2883
56. Krykunov M., and Autschbach J. J. Chem. Phys. 125 (2006) 034102
57. Krykunov M., and Autschbach J. J. Chem. Phys. 126 (2007) 024101
58. Sinanoǧlu O. Modern Quantum Chemistry Istanbul Lectures Part III (1965), Academic, New York
59. Ahlrichs R., Bär M., Häser M., Horn H., and Kölmel C. Chem. Phys. Lett. 162 (1989) 165
60. Becke A.D. Phys. Rev. A 38 (1988) 3098
61. Perdew J.P. Phys. Rev. B 33 (1986) 8822
62. Schäfer A., Huber C., and Ahlrichs R. J. Chem. Phys. 100 (1994) 5829
63. J. Neugebauer, C. Herrmann, S. Luber, M. Reiher, Snf 4.0 - a program for the quantum chemical calculation of vibrational spectra. See .
64. Neugebauer J., Reiher M., Kind C., and Hess B.A. J. Comput. Chem. 23 (2002) 895
65. Polavarapu P.L., and Zhao C. Chem. Phys. Lett. 296 (1998) 105
66. Krykunov M., and Autschbach J. J. Chem. Phys. 123 (2005) 114103
67. Furche F. J. Chem. Phys. 114 (2001) 5982
68. Dunning Jr. T.H. J. Chem. Phys. 90 (1989) 1007
69. Schäfer A., Horn H., and Ahlrichs R. J. Chem. Phys. 97 (1992) 2571
70. Becke A.D. J. Chem. Phys. 98 (1993) 5648
71. Lee C., Yang W., and Parr R.G. Phys. Rev. B 37 (1988) 785
72. Furche F., and Ahlrichs R. J. Chem. Phys. 117 (2002) 7433
73. Grimme S., Furche F., and Ahlrichs R. Chem. Phys. Lett. 361 (2002) 321
74. Schaftenaar G., and Noordik J.H. J. Comput.-Aided Mol. Design 14 (2000) 123
75. Jmol - A free, open source molecule viewer. See .
76. Zuber G., and Hug W. J. Phys. Chem. A 108 (2004) 2108
77. Grimme S. Chem. Phys. Lett. 339 (2001) 380
78. Tam M.C., Russ N.J., and Crawford T.D. J. Chem. Phys. 121 8 (2004) 3550
79. Luber S., Herrmann C., and Reiher M. J. Phys. Chem. B 112 (2008) 2218
80. Autschbach J. Coordin. Chem. Rev. 251 (2007) 1796