Raman optical activity of methyloxirane gas and liquid

Journal of Physical Chemistry Letters

Volumn 2, Issue 5, 2011, Pages 498-502

  Šebestík, Jaroslav ^a   Bouř, Petr ^a  

^a INSTITUTE OF ORGANIC CHEMISTRY AND BIOCHEMISTRY   (Czech Republic)

Author keywords

[No Author keywords available]

Indexed keywords

ANHARMONIC CORRECTION; BENCHMARK STUDY; CONTINUUM MODEL; HARMONIC FREQUENCY; LIQUID AND GAS PHASIS; LIQUID STATE; METHYL-OXIRANE; MODE-ASSIGNMENT; QUANTUM CHEMICAL COMPUTATIONS; RAMAN OPTICAL ACTIVITY; ROTATIONAL LINES; VIBRATIONAL FREQUENCIES;

CONTINUUM MECHANICS; OPTICAL MATERIALS; QUANTUM CHEMISTRY;

LIQUIDS;

EID: 79952329885     PISSN: None     EISSN: 19487185     Source Type: Journal    
DOI: 10.1021/jz200108v     Document Type: Article

References (45)

1. Barron, L. D.; Bogaard, M. P.; Buckingham, A. D. Raman Scattering of Circularly Polarized Light by Optically Active Molecules J. Am. Chem. Soc. 1973, 95, 603-605
2. Barron, L. D.; Zhu, F.; Hecht, L.; Tranter, G. E.; Isaacs, N. W. Raman Optical Activity: An Incisive Probe of Molecular Chirality and Biomolecular Structure J. Mol. Struct. 2007, 834-836, 7-16 (Pubitemid 46497175)
3. Zhu, F.; Isaacs, N. W.; Hecht, L.; Barron, L. D. Polypeptide and Carbohydrate Structure of an Intact Glycoprotein from Raman Optical Activity J. Am. Chem. Soc. 2005, 127, 6142-6143 (Pubitemid 40627719)
4. Kapitán, J.; Baumruk, V.; Kopecký, V., Jr.; Bouř, P. Demonstration of the Ring Conformation in Polyproline by the Raman Optical Activity J. Am. Chem. Soc. 2006, 128, 2438-2443
5. McColl, I. H.; Blanch, E. W.; Hecht, L.; Kallenbach, N. R.; Barron, L. D. Vibrational Raman Optical Activity Characterization of Poly(l -proline) II Helix in Alanine Oligopeptides J. Am. Chem. Soc. 2004, 126, 5076-5077 (Pubitemid 38509458)
6. Barron, L. D.; Blanch, E. W.; Hecht, L. Unfolded Proteins Studied by Raman Optical Activity Adv. Protein Chem. 2002, 62, 51-90 (Pubitemid 35204868)
7. Syme, C. D.; Blanch, E. W.; Holt, C.; Jakes, R.; Goedert, M.; Hecht, L.; Barron, L. D. Raman Optical Activity Study of Rheomorphism in Caseins, Synucleins and Tau-New Insight into the Structure and Behaviour of Natively Unfolded Proteins Eur. J. Biochem. 2002, 269, 148-156 (Pubitemid 34107348)
8. Barron, L. D.; Hecht, L.; Blanch, E. W.; Bell, A. F. Solution Structure and Dynamics of Biomolecules from Raman Optical Activity Prog. Biophys. Mol. Biol. 2000, 73, 1-49 (Pubitemid 30252105)
9. Blanch, E. W.; McColl, I. H.; Hecht, L.; Nielsen, K.; Barron, L. D. Structural Characterization of Proteins and Viruses using Raman Optical Activity Vib. Spectrosc. 2004, 35, 87-92
10. Kapitán, J.; Baumruk, V.; Kopecký, V., Jr.; Bouř, P. Conformational Flexibility of l -Alanine Zwitterion Determines Shapes of Raman and Raman Optical Activity Spectral Bands J. Phys. Chem. A 2006, 110, 4689-4696
11. Abdali, S. Observation of SERS Effect in Raman Optical Activity, a New Tool for Chiral Vibrational Spectroscopy J. Raman Spectrosc. 2006, 37, 1341-1345
12. Osinska, K.; Pecul, M.; Kudelski, A. Circularly Polarized Component in Surface-Enhanced Raman Spectra Chem. Phys. Lett. 2010, 496, 86-90
13. Barron, L. D. Molecular Light Scattering and Optical Activity; Cambridge University Press: Cambridge, U.K., 2004.
14. Nafie, L. A.; Che, D. Theory and Measurement of Raman Optical Activity. In Modern Nonlinear Optics, Part 3; Evans, M.; Kielich, S., Eds.; Wiley: New York, 1994; Vol. 85; pp 105 - 149. (Pubitemid 24768770)
15. Bouř, P.; Baumruk, V.; Hanzlíková, J. Measurement and Calculation of the Raman Optical Activity of ?-Pinene and trans -Pinane Collect. Czech. Chem. Commun. 1997, 62, 1384-1395 (Pubitemid 127387462)
16. Hug, W.; Hangartner, G. A Novel High-Throughput Raman Spectrometer for Polarization Difference Measurements J. Raman Spectrosc. 1999, 30, 841-852
17. Hug, W. Virtual Enantiomers as the Solution of Optical Activity?s Deterministic Offset Problem Appl. Spectrosc. 2003, 57, 1-13
18. Diem, M.; Photos, E.; Khouri, H.; Nafie, L. Vibrational Circular Dichroism in Amino Acids and Peptides. 3. Solution- and Solid-Phase Spectra of Alanine and Serine J. Am. Chem. Soc. 1979, 101, 6829-6837
19. 2]oxirane in the Gas Phase and in Solution Can. J. Chem. 1991, 69, 1619-1629
20. Lindner, M.; Schrader, B.; Hecht, L. Raman Optical Activity of Enantiomorphic Single Crystals J. Raman Spectrosc. 1995, 26, 877-882
21. Barron, L. D.; Johnston, C. J. Rotational Raman Optical Activity in Chiral Symmetric Tops J. Raman Spectrosc. 1985, 16, 208-218
22. Bouř, P.; Tam, C. N.; Wang, B.; Keiderling, T. A. Rotationally Resolved Magnetic Vibrational Circular Dichroism. Experimental Spectra and Theoretical Simulation for Diamagnetic Molecules Mol. Phys. 1996, 87, 299-318 (Pubitemid 126454051)
23. Polavarapu, P. L. The Absolute Configuration of Bromochlorofluoromethane Angew. Chem., Int. Ed. 2002, 41, 4544-4546 (Pubitemid 35462411)
24. Polavarapu, P. L.; Hecht, L.; Barron, L. D. Vibrational Raman Optical Activity in Substituted Oxiranes J. Phys. Chem. 1993, 97, 1793-1799
25. Helgaker, T.; Ruud, K.; Bak, K. L.; Joergensen, P.; Olsen, J. Vibrational Raman Optical Activity Calculations Using London Atomic Orbitals Faraday Discuss. 1994, 99, 165-180
26. Ruud, K.; Helgaker, T.; Bouř, P. Gauge-Origin Independent Density-Functional Theory Calculations of Vibrational Raman Optical Activity J. Phys. Chem. A 2002, 106, 7448-7455 (Pubitemid 35382590)
27. Cheeseman, J. R. Calculation of Molecular Chiroptical Properties Using Density Functional Theory; CD 2007; University of Groningen: Groningen, The Netherlands, 2007.
28. Luber, S.; Reiher, M. Theoretical Raman Optical Activity Study of the ? Domain of Rat Metallothionein J. Phys. Chem. B 2010, 114, 1057-1063
29. Yamamoto, S.; Straka, M.; Watarai, H.; Bouř, P. Formation and Structure of the Potassium Complex of Valinomycin in Solution Studied by Raman Optical Activity Spectroscopy Phys. Chem. Chem. Phys. 2010, 12, 11021-11032
30. Buděšínský, M.; Daněček, P.; Bednárová, L.; Kapitán, J.; Baumruk, V.; Bouř, P. Comparison of Quantitative Conformer Analyses by Nuclear Magnetic Resonance and Raman Optical Activity Spectra for Model Dipeptides J. Phys. Chem. A 2008, 112, 8633-8640
31. Daněček, P.; Kapitán, J.; Baumruk, V.; Bednárová, L.; Kopecký, V., Jr.; Bouř, P. Anharmonic Effects in IR, Raman and Raman Optical Activity Spectra of Alanine and Proline Zwitterions J. Chem. Phys. 2007, 126, 224513
32. Bouř, P.; Michalík, D.; Kapitán, J. Empirical Solvent Correction for Multiple Amide Group Vibrational Modes J. Chem. Phys. 2005, 122, 144501
33. Papoušek, D.; Aliev, M. R. Molecular Vibrational/Rotational Spectra; Academia: Prague, Czech Republic, 1982.
34. Kapitán, J.; Hecht, L.; Bouř, P. Raman Spectral Evidence of Methyl Rotation in Liquid Toluene Phys. Chem. Chem. Phys. 2008, 10, 1003-1008
35. Pecul, M.; Lamparska, E.; Cappelli, C.; Frediani, L.; Ruud, K. Solvent Effects on Raman Optical Activity Spectra Calculated Using the Polarizable Continuum Model J. Phys. Chem. A 2006, 110, 2807-2815
36. Šebek, J.; Kapitán, J.; Šebestík, J.; Baumruk, V.; Bouř, P. l -Alanyl- l -alanine Conformational Changes Induced by pH As Monitored by the Raman Optical Activity Spectra J. Phys. Chem. A 2009, 113, 7760-7768
37. Blanch, E. W.; Hecht, L.; Barron, L. D. Vibrational Raman Optical Activity of Proteins, Nucleic Acids, and Viruses Methods 2003, 29, 196-209 (Pubitemid 36269206)
38. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Scalmani, G.; Barone, V.; Mennucci, B.; Petersson, G. A.; Gaussian 09; Gaussian, Inc.: Wallingford, CT, 2009.
39. Becke, A. D. Density-Functional Thermochemistry. IV. A New Dynamical Correlation Functional and Implications for Exact-Exchange Mixing J. Chem. Phys. 1993, 98, 5648-5652
40. Klamt, A. COSMO and COSMO-RS. In The Encyclopedia of Computational Chemistry; Schleyer, P. R.; Allinger, N. L.; Clark, T.; Gasteiger, J.; Kollman, P. A.; Schaefer, H. F., III; Schreiner, P. R., Eds.; John Wiley & Sons: Chichester, U.K., 1998; Vol. 1, pp 604 - 615.
41. Polavarapu, P. L. Vibrational Spectra: Principles and Applications with Emphasis on Optical Activity; Elsevier: Amsterdam, 1998; Vol. 85.
42. Masri, F. N.; Williams, I. R. I. Program for Calculating Degenerate Raman Bands of Symmetric Tops with an Adaptation for Infrared Band Comput. Phys. Commun. 1970, 1, 349-358
43. Masri, F. N.; Williams, I. R. I. A Fortran Program for Calculating Degenerate Raman Bands of Symmetric Tops with an Adaptation for Infrared Bands Comput. Phys. Commun. 1971, 2, 298
44. Bouř, P. S4; Academy of Sciences: Prague, 1994-2010.
45. Daněček, P.; Bouř, P. Comparison of the Numerical Stability of Methods for Anharmonic Calculations of Vibrational Molecular Energies J. Comput. Chem. 2007, 28, 1617-1624 (Pubitemid 47146537)