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LITERATURE CITED

  • 1
    Barron LD,Bogaard MP,Buckingham AD. Raman scattering of circularly polarized light by optically active molecules. J Am Chem Soc 1973; 95: 603605.
  • 2
    Hug W,Kint S,Bailey GF,Scherer JR. Raman circular intensity differential spectroscopy. The spectra of (−)-α-pinene and (+)-α-phenylethylamine. J Am Chem Soc 1975; 97: 55985590.
  • 3
    Hug W. Raman optical activity. In: ChalmersJM,GriffithsPR, editors. Handbook of vibrational spectroscopy, Vol. 1. Chichester: Wiley; 2002. p 745758.
  • 4
    Barron LD,Zhu F,Hecht L,Tranter GE,Isaacs NW. Raman optical activity: an incisive probe of molecular chirality and biomolecular structure. J Mol Struct 2007; 834–836: 716.
  • 5
    Pecul M,Ruud K. Ab initio calculation of vibrational Raman optical activity. Int J Quantum Chem 2005; 104: 816829.
  • 6
    Haesler J,Schindelholz I,Riguet E,Bochet CG,Hug W. Absolute configuration of chirally deuterated neopentane. Nature 2007; 446: 526529.
  • 7
    Liégeois V,Ruud K,Champagne B. An analytical derivative procedure for the calculation of vibrational Raman optical activity spectra. J Chem Phys 2007; 127: 204105.
  • 8
    Kapitán J,Zhu F,Hecht L,Gardiner J,Seebach D,Barron LD. Solution structure of β-peptides from Raman optical activity. Angew Chem Int Ed 2008; 47: 63926394.
  • 9
    Nafie LA. Theory of Raman scattering and Raman optical activity: near resonance theory and levels of approximation. Theor Chem Acc 2008; 119: 3955.
  • 10
    Frisch MJ,Trucks GW,Schlegel HB,Scuseria GE,Robb MA,Cheeseman JR,MontgomeryJrJA,Vreven T,Kudin KN,Burant JC,Millam JM,Iyengar SS,Tomasi J,Barone V,Mennucci B,Cossi M,Scalmani G,Rega N,Petersson GA,Nakatsuji H,Hada M,Ehara M,Toyota K,Fukuda R,Hasegawa J,Ishida M,Nakajima T,Honda Y,Kitao O,Nakai H,Klene M,Li X,Knox JE,Hratchian HP,Cross JB,Bakken V,Adamo C,Jaramillo J,Gomperts R,Stratmann RE,Yazyev O,Austin AJ,Cammi R,Pomelli C,Ochterski JW,Ayala PY,Morokuma K,Voth GA,Salvador P,Dannenberg JJ,Zakrzewski VG,Dapprich S,Daniels AD,Strain MC,Farkas O,Malick DK,Rabuck AD,Raghavachari K,Foresman JB,Ortiz JV,Cui Q,Baboul AG,Clifford S,Cioslowski J,Stefanov BB,Liu G,Liashenko A,Piskorz P,Komaromi I,Martin RL,Fox DJ,Keith T,Al-Laham MA,Peng CY,Nanayakkara A,Challacombe M,Gill PMW,Johnson B,Chen W,Wong MW,Gonzalez C,Pople JA. Gaussian 03, Revision D.02. Wallingford CT: Gaussian, Inc.; 2004.
  • 11
    Zuber G,Hug W. Rarefied basis sets for the calculation of optical tensors. 1. The importance of gradients of hydrogen atoms for the Raman scattering tensor. J Phys Chem A 2004; 108: 21082118.
  • 12
    Daněček P,Kapitán J,Baumruk V,Bednárová L,Kopecký VJr.,Bouř P. Anharmonic effects in IR, Raman, and Raman optical activity spectra of alanine and proline zwitterions. J Chem Phys 2007; 126: 224513.
  • 13
    Kapitán J,Baumruk V,Kopecký VJr,Pohl R,Bouř P. Proline zwitterionic dynamics in solution, glass and crystalline state. J Am Chem Soc 2006; 128: 1345113462.
  • 14
    Nafie LA,Che D. Theory and measurement of Raman optical activity. In: EvansM,KielichS, editors.Modern nonlinear optics, Part 3, Vol. 85. New York: Wiley; 1994. p 105149.
  • 15
    Bouř P. S4. Academy of Sciences. Prague: Prague; 2009.
  • 16
    Barone VJ. Anharmonic vibrational properties by a fully automated second-order perturbative approach. J Chem Phys 2005; 122: 014108.
  • 17
    Bouř P. Anharmonic corrections to vibrational energies of molecules: water and dideuteriooxirane. J Phys Chem 1994; 98: 8862.
  • 18
    Bouř P,Bednárová L. Anharmonic force field of formamide. A computational study. J Phys Chem 1995; 99: 59615966.
  • 19
    Daněček P,Bouř P. Comparison of the numerical stability of methods for anharmonic calculations of vibrational molecular energies. J Comput Chem 2007; 28: 16171624.
  • 20
    Brauer B,Chaban GM,Gerber RB. Spectroscopically-tested, improved, semi-empirical potentials for biological molecules: calculations for glycine, alanine and proline. Phys Chem Chem Phys 2004; 6: 25432556.
  • 21
    Kapitán J,Baumruk V,Kopecký VJr,Bouř P. Conformational flexibility of L-alanine zwitterion determines shapes of Raman and Raman optical activity spectral bands. J Phys Chem A 2006; 110: 46894696.
  • 22
    Lindner M,Schrader B,Hecht L. Raman optical activity of enantiomorphous single crystals. J Raman Spectrosc 1995; 26: 877882.
  • 23
    Macleod NA,Butz P,Simons JP,Grant GH,Baker CM,Tranter GE. Structure, electronic circular dichroism, and Raman optical activity in the gas phase and in solution: a computational and experimental investigation. Phys Chem Chem Phys 2005; 7: 14321440.
  • 24
    Barron LD. Molecular light scattering and optical activity, 2nd ed. Cambridge: Cambridge University Press; 2004. 443 p.
  • 25
    Fedorovsky M. Exploring vibrational optical activity with PyVib2. Comp Lett 2006; 2: 233236.
  • 26
    Stephens PJ,Devlin FJ,Pan JJ. The determination of absolute configuration of chiral molecules using vibrational circular dichroism (VCD) spectroscopy. Chirality 2008; 20: 643663.
  • 27
    Bose PK,Barron LD,Polavarapu PL. Ab initio and experimental vibrational Raman optical activity in (+)-(R)-methylthiirane. Chem Phys Lett 1989; 155: 423429.
  • 28
    Polavarapu PL. Ab initio vibrational Raman and Raman optical activity spectra. J Phys Chem 1990; 94: 81068112.
  • 29
    Costante J,Hecht L,Polavarapu PL,Collet A,Barron LD. Absolute configuration of bromochlorofluoromethane from experimental and ab initio theoretical vibrational Raman optical activity. Angew Chem Int Ed Engl 1997; 36: 885887.
  • 30
    Barron LD,Hecht L,Blanch EW,Bell AF. Solution structure and dynamics of biomolecules from Raman optical activity. Prog Biophys Mol Biol 2000; 73: 149.
  • 31
    Barron LD,Blanch EW,Hecht L. Unfolded proteins studied by Raman optical activity. Adv Prot Chem 2002; 62: 5190.
  • 32
    Barron LD,Zhu F,Hecht L,Isaacs NW. Structure and behavior of proteins from Raman optical activity. In: UverskyVN,PermyakovEA, editors. Methods in protein structure and stability analysis. New York: Nova Science Publishers; 2007. p 2768.
  • 33
    Blanch EW,Hecht L,Day LA,Pederson M,Barron LD. Tryptophan absolute stereochemistry in viral coat proteins from Raman optical activity. J Am Chem Soc 2001; 123: 48634864.
  • 34
    Jacob CR,Luber S,Reiher M. Calculated Raman optical activity signatures of tryptophan side chains. Chem Phys Chem 2008; 9: 21772180.