5 α-Amino Acids In Water: A Review of VCD and ROA Spectra
153
77. Nafie LA, diem m (1979) theory of high frequency differential interferometry: application
to the measurement of infrared circular and linear dichroism via Fourier transform spectroscopy. Appl Spectrosc 33:130–135
78. Schlosser dW, devlin F, Jalkanen K, Stephens PJ (1982) vibrational circular dichroism of
matrix-isolated molecules. Chem Phys Lett 88:286–291
79. henderson do, Polavarapu P (1986) Fourier transform infrared vibrational circular dichroism of matrix-isolated molecules. J Am Chem Soc 108:7110–7111
80. tarczay g, magyarfalvi g, vass E (2006) towards the determination of the absolute configuration of complex molecular systems: matrix isolation vibrational circular dichroism study of
(R)-2-amino-1-propanol. Angew Chem Int Ed 45:1775–1777
81. Pohl g, Perczel A, vass E, magyarfalvi g, tarczay g (2007) A matrix isolation study on Acgly-Nhme and Ac-L-Ala-Nhme, the simplest chiral and achiral building blocks of peptides
and proteins. Phys Chem Chem Phys 9:4698–4708
82. tarczay g, góbi S, vass E, magyarfalvi g (2009) model peptide–water complexes in Ar
matrix: complexation induced conformation change and chirality transfer. vib Spectrosc
50:21–28
83. Góbi S, Knapp K, Vass E, Majer Z, Magyarfalvi G, Hollósi M, Tarczay G (2010) Is β-homo-proline a pseudo-γ-turn forming element of β-peptides? an IR and VCD spectroscopic
study on Ac-β-HPro-NHMe in cryogenic matrices and solutions. Phys Chem Chem Phys
12:13603–13615
84. Polavarapu PL (1998) vibrational absorption and circular dichroism. In: vibrational spectra:
principles and applications with emphasis on optical activity. Elsevier, New York, pp 143–182
85. Stephens PJ, devlin FJ, Pan JJ (2008) the determination of the absolute configurations of
chiral molecules using vCd spectroscopy. Chirality 20:643–663
86. helgaker t, Coriani S, Jørgensen P, Kristensen K, olsen J, Ruud K (2012) Recent advances
in wave function-based methods of molecular-property calculations. Chem Rev 112:543–631
87. Stephens PJ, Lowe, mA (1985) vibrational circular-dichroism. Annu Rev Phys Chem
36:213–241
88. Stephens PJ (1987) gauge dependence of vibrational magnetic dipole transition moments
and rotational strengths. J Phys Chem 91:1712–1715
89. gaussian 09, Rev. A.1, Frisch mJ, trucks gW, Schlegel hB et al (2009) gaussian Inc.
Wallingford
90. AdF2009.01, SCm (2009), theoretical chemistry, vrije universiteit, Amsterdam, the Netherlands, http://www.scm.com
91. dALtoN, a molecular electronic structure program, Release dalton2011 (2011), http://daltonprogram.org
92. Amos Rd, Alberts IL, Andrews JS, Cohen AJ, Colwell Sm, handy NC, Jayatilaka d, Knowles PJ, Kobayashi R, Laming gJ, Lee Am, maslen PE, murray CW, Palmieri P, Rice JE,
Simandiras Ed, Stone AJ, Su m-d, tozer dJ, CAdPAC 6.5 (1998) the Cambridge analytic
derivatives package, Cambridge
93. Bouř P, McCann J, Wieser HJ (1998) The excitation scheme: a new method for calculation
of vibrational circular dichroism spectra. J Chem Phys 108:8782–8789
94. Coriani S, thorvaldsen AJ, Kristensen K, Jorgensen P (2011) vibrational response-function
formulation of vibrational circular dichroism. Phys Chem Chem Phys 13:4224–4229
95. Crawford td (2006) Ab initio calculation of molecular chiroptical properties. theor Chem
Acc 115:227–245
96. turney Jm, Simmonett AC, Parrish Rm, hohenstein Eg, Evangelista F, Fermann Jt, mintz
BJ, Burns LA, Wilke JJ, Abrams mL, Russ NJ, Leininger mL, Janssen CL, Seidl Et, Allen
Wd, Schaefer hF, King RA, valeev EF, Sherrill Cd, Crawford td (2012) Psi4: an opensource ab initio electronic structure program. WIREs Comput mol Sci 2:556–565
97. Crawford td, Sherrill Cd, valeev EF, Fermann Jt, King RA, Leininger mL, Brown St,
Janssen CL, Seidl Et, Kenny JP, Allen Wd (2007) PSI3: an open-source Ab Initio electronic
structure package. J Comput Chem 28:1610–1616
98. Jalkanen KJ, Jürgensen vW, degtyarenko Im (2005) Linear response properties required to
simulate vibrational spectra of biomolecules in various media: (R)-phenyloxirane (A com-
153
77. Nafie LA, diem m (1979) theory of high frequency differential interferometry: application
to the measurement of infrared circular and linear dichroism via Fourier transform spectroscopy. Appl Spectrosc 33:130–135
78. Schlosser dW, devlin F, Jalkanen K, Stephens PJ (1982) vibrational circular dichroism of
matrix-isolated molecules. Chem Phys Lett 88:286–291
79. henderson do, Polavarapu P (1986) Fourier transform infrared vibrational circular dichroism of matrix-isolated molecules. J Am Chem Soc 108:7110–7111
80. tarczay g, magyarfalvi g, vass E (2006) towards the determination of the absolute configuration of complex molecular systems: matrix isolation vibrational circular dichroism study of
(R)-2-amino-1-propanol. Angew Chem Int Ed 45:1775–1777
81. Pohl g, Perczel A, vass E, magyarfalvi g, tarczay g (2007) A matrix isolation study on Acgly-Nhme and Ac-L-Ala-Nhme, the simplest chiral and achiral building blocks of peptides
and proteins. Phys Chem Chem Phys 9:4698–4708
82. tarczay g, góbi S, vass E, magyarfalvi g (2009) model peptide–water complexes in Ar
matrix: complexation induced conformation change and chirality transfer. vib Spectrosc
50:21–28
83. Góbi S, Knapp K, Vass E, Majer Z, Magyarfalvi G, Hollósi M, Tarczay G (2010) Is β-homo-proline a pseudo-γ-turn forming element of β-peptides? an IR and VCD spectroscopic
study on Ac-β-HPro-NHMe in cryogenic matrices and solutions. Phys Chem Chem Phys
12:13603–13615
84. Polavarapu PL (1998) vibrational absorption and circular dichroism. In: vibrational spectra:
principles and applications with emphasis on optical activity. Elsevier, New York, pp 143–182
85. Stephens PJ, devlin FJ, Pan JJ (2008) the determination of the absolute configurations of
chiral molecules using vCd spectroscopy. Chirality 20:643–663
86. helgaker t, Coriani S, Jørgensen P, Kristensen K, olsen J, Ruud K (2012) Recent advances
in wave function-based methods of molecular-property calculations. Chem Rev 112:543–631
87. Stephens PJ, Lowe, mA (1985) vibrational circular-dichroism. Annu Rev Phys Chem
36:213–241
88. Stephens PJ (1987) gauge dependence of vibrational magnetic dipole transition moments
and rotational strengths. J Phys Chem 91:1712–1715
89. gaussian 09, Rev. A.1, Frisch mJ, trucks gW, Schlegel hB et al (2009) gaussian Inc.
Wallingford
90. AdF2009.01, SCm (2009), theoretical chemistry, vrije universiteit, Amsterdam, the Netherlands, http://www.scm.com
91. dALtoN, a molecular electronic structure program, Release dalton2011 (2011), http://daltonprogram.org
92. Amos Rd, Alberts IL, Andrews JS, Cohen AJ, Colwell Sm, handy NC, Jayatilaka d, Knowles PJ, Kobayashi R, Laming gJ, Lee Am, maslen PE, murray CW, Palmieri P, Rice JE,
Simandiras Ed, Stone AJ, Su m-d, tozer dJ, CAdPAC 6.5 (1998) the Cambridge analytic
derivatives package, Cambridge
93. Bouř P, McCann J, Wieser HJ (1998) The excitation scheme: a new method for calculation
of vibrational circular dichroism spectra. J Chem Phys 108:8782–8789
94. Coriani S, thorvaldsen AJ, Kristensen K, Jorgensen P (2011) vibrational response-function
formulation of vibrational circular dichroism. Phys Chem Chem Phys 13:4224–4229
95. Crawford td (2006) Ab initio calculation of molecular chiroptical properties. theor Chem
Acc 115:227–245
96. turney Jm, Simmonett AC, Parrish Rm, hohenstein Eg, Evangelista F, Fermann Jt, mintz
BJ, Burns LA, Wilke JJ, Abrams mL, Russ NJ, Leininger mL, Janssen CL, Seidl Et, Allen
Wd, Schaefer hF, King RA, valeev EF, Sherrill Cd, Crawford td (2012) Psi4: an opensource ab initio electronic structure program. WIREs Comput mol Sci 2:556–565
97. Crawford td, Sherrill Cd, valeev EF, Fermann Jt, King RA, Leininger mL, Brown St,
Janssen CL, Seidl Et, Kenny JP, Allen Wd (2007) PSI3: an open-source Ab Initio electronic
structure package. J Comput Chem 28:1610–1616
98. Jalkanen KJ, Jürgensen vW, degtyarenko Im (2005) Linear response properties required to
simulate vibrational spectra of biomolecules in various media: (R)-phenyloxirane (A com-