79
4 Raman optical Activity of Biological Samples
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
and Pople JA, gaussian Inc Wallingford Ct
54. dalton, a molecular electronic structure program, Release 1.2 (2001) helgaker t, Jensen
hJA, Jørgensen P, olsen J, Ruud K, Ågren h, Auer AA, Bak KL, Bakken v, Christiansen
o, Coriani S, dahle P, dalskov EK, Enevoldsen t, Fernandez B, hättig C, hald K, halkier
A, heiberg h, hettema h, Jonsson d, Kirpekar S, Kobayashi R, Koch h, mikkelsen Kv,
Norman P, Packer mJ, Pedersen tB, Ruden tA, Sanchez A, Saue t, Sauer SPA, Schimmelpfennig B, Sylvester-hvid Ko, taylor RP and vahtras o
55. Ahlrichs R, Bar m, haser m, horn h, Kolmel C (1989) Electronic structure calculations on
workstation computers: the program system turbomole Chem Phys Lett 162(3):165–169
56. Luber S, Reiher m (2008) Raman optical activity spectra of chiral transition metal complexes
Chem Phys 346:212–223
57. Amos Rd, Alberts IL, Andrews JS, Colwell Sm, handy NC, Jayatilaka d, Knowles PJ, Kobayashi R, Laidig KE, Laming g, Lee Am, maslen PE, murray CW, Rice JE, Simandiras Ed,
Stone AJ, Su m-d, tozer dJ (1995) CAdPAC: the Cambridge analytic derivatives package
issue 6 Cambridge
58. he Y, Wang B, dukor R, Nafie LA (2011) determination of absolute configuration of chiral
molecules using vibrational optical activity: a review Appl Spectrosc 65:699–723
59. Barron Ld (2012) From cosmic chirality to protein structure: Lord Kelvin’s legacy Chirality
24:879–893
60. Pecul m (2009) New applications and challenges for computational RoA spectroscopy Chirality 21:E98–E104
61. Pecul m, Ruud K (2005) Ab initio calculation of vibrational Raman optical activity. Int J
Quant Chem 104:816–829
62. Nafie LA (2011) vibrational optical activity, principles and application. Wiley, Chichester
63. ocete mA, Risco S, Zarzuelo A, Jimenez J (1989) Pharmacological activity of the essential
oil of Bupleurum gibraltaricum: anti-inflammatory activity and effects on isolated rat uteri. J
Ethnopharmacol 25:305–313
64. Pichette A, Laurouche PL, Lebrun m, Legault J (2006) Composition and antibacterial activity of Abies balsamea essential oil. Phytother Res 20:371–373
65. Cavaleiro C, Pinto E, goncalves mJ, Salgueiro L (2006) Antifungal activity of Juniperus
essential oils against dermatophyte, Aspergillus and Candida strains. J Appl microbiol
100:1333–1338
66. miyazawa m, Yamafuji C (2005) Inhibition of acetylcholinesterase activity by bicyclic monoterpenoids. J Agric Food Chem 53:1765–1768
67. Jeong J-g, Kim YS, min YK, Kim Sh (2008) Low concentration of 3-carene stimulates the
differentiation of mouse osteoblastic mC3t3-E1 subclone 4 cells. Phytother Res 22:18–22
68. Barron Ld, Clark BP (1979) Raman optical activity of pinenes, carenes, and related molecules. JCS Perkin II:1171–1175
69. Cheeseman JR, Frisch mJ (2011) Basis set dependence of vibrational Raman and Raman
optical activity intensities. J Chem theory Comput 7:3323–3334
70. haesler J, Schindelholz I, Riguet E, Bochet Cg, hug W (2007) Absolute configuration of
chirally deuterated neopentane. Nature 446:526–529
71. Rappoport d, Furche FJ (2007) Lagrangian approach to molecular vibrational Raman intensities using time-dependent hybrid density functional theory. J Chem Phys 126:201104
72. halls md, Schlegel hB (1999) Comparison study of the prediction of Raman intensities
using electronic structure methods. J Chem Phys 111:8819
4 Raman optical Activity of Biological Samples
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
and Pople JA, gaussian Inc Wallingford Ct
54. dalton, a molecular electronic structure program, Release 1.2 (2001) helgaker t, Jensen
hJA, Jørgensen P, olsen J, Ruud K, Ågren h, Auer AA, Bak KL, Bakken v, Christiansen
o, Coriani S, dahle P, dalskov EK, Enevoldsen t, Fernandez B, hättig C, hald K, halkier
A, heiberg h, hettema h, Jonsson d, Kirpekar S, Kobayashi R, Koch h, mikkelsen Kv,
Norman P, Packer mJ, Pedersen tB, Ruden tA, Sanchez A, Saue t, Sauer SPA, Schimmelpfennig B, Sylvester-hvid Ko, taylor RP and vahtras o
55. Ahlrichs R, Bar m, haser m, horn h, Kolmel C (1989) Electronic structure calculations on
workstation computers: the program system turbomole Chem Phys Lett 162(3):165–169
56. Luber S, Reiher m (2008) Raman optical activity spectra of chiral transition metal complexes
Chem Phys 346:212–223
57. Amos Rd, Alberts IL, Andrews JS, Colwell Sm, handy NC, Jayatilaka d, Knowles PJ, Kobayashi R, Laidig KE, Laming g, Lee Am, maslen PE, murray CW, Rice JE, Simandiras Ed,
Stone AJ, Su m-d, tozer dJ (1995) CAdPAC: the Cambridge analytic derivatives package
issue 6 Cambridge
58. he Y, Wang B, dukor R, Nafie LA (2011) determination of absolute configuration of chiral
molecules using vibrational optical activity: a review Appl Spectrosc 65:699–723
59. Barron Ld (2012) From cosmic chirality to protein structure: Lord Kelvin’s legacy Chirality
24:879–893
60. Pecul m (2009) New applications and challenges for computational RoA spectroscopy Chirality 21:E98–E104
61. Pecul m, Ruud K (2005) Ab initio calculation of vibrational Raman optical activity. Int J
Quant Chem 104:816–829
62. Nafie LA (2011) vibrational optical activity, principles and application. Wiley, Chichester
63. ocete mA, Risco S, Zarzuelo A, Jimenez J (1989) Pharmacological activity of the essential
oil of Bupleurum gibraltaricum: anti-inflammatory activity and effects on isolated rat uteri. J
Ethnopharmacol 25:305–313
64. Pichette A, Laurouche PL, Lebrun m, Legault J (2006) Composition and antibacterial activity of Abies balsamea essential oil. Phytother Res 20:371–373
65. Cavaleiro C, Pinto E, goncalves mJ, Salgueiro L (2006) Antifungal activity of Juniperus
essential oils against dermatophyte, Aspergillus and Candida strains. J Appl microbiol
100:1333–1338
66. miyazawa m, Yamafuji C (2005) Inhibition of acetylcholinesterase activity by bicyclic monoterpenoids. J Agric Food Chem 53:1765–1768
67. Jeong J-g, Kim YS, min YK, Kim Sh (2008) Low concentration of 3-carene stimulates the
differentiation of mouse osteoblastic mC3t3-E1 subclone 4 cells. Phytother Res 22:18–22
68. Barron Ld, Clark BP (1979) Raman optical activity of pinenes, carenes, and related molecules. JCS Perkin II:1171–1175
69. Cheeseman JR, Frisch mJ (2011) Basis set dependence of vibrational Raman and Raman
optical activity intensities. J Chem theory Comput 7:3323–3334
70. haesler J, Schindelholz I, Riguet E, Bochet Cg, hug W (2007) Absolute configuration of
chirally deuterated neopentane. Nature 446:526–529
71. Rappoport d, Furche FJ (2007) Lagrangian approach to molecular vibrational Raman intensities using time-dependent hybrid density functional theory. J Chem Phys 126:201104
72. halls md, Schlegel hB (1999) Comparison study of the prediction of Raman intensities
using electronic structure methods. J Chem Phys 111:8819