K. Chruszcz-Lipska and E. W. Blanch
78
34. Bell AF, heht L, Barron Ld (1997) New evidence for conformational flexibility in cyclodextrins from vibrational Raman optical activity. Chem Eur J 3:1292–1298
35. Bell AF, heht L, Barron Ld (1995) Polysaccharide vibrational Raman optical activity: laminarin and pullulan. J Raman Spectrosc 26:1071–1074
36. Yaffe NR, Almond A, Blanch EW (2010) A new route to carbohydrate secondary and tertiary
structure using Raman spectroscopy and Raman optical activity. J Am Chem Soc 132:10654–
10655
37. Barto Z (2012) Badanie związków biologicznie czynnych metodą ramanowskiej aktywności
optycznej (Study of biological active compounds by raman optical activity techniques). dissertation, Jagiellonian university
38. hoffman m, Rychlewski J (2001) Effects of substituting a oh group by a F atom in d-glucose. Ab initio and dFt analysis. J Am Chem Soc 123:2308–2316
39. momany FA, Appell m, Strati g, Willett JL (2004) B3LYP/6-311 + + g** study of monohydrates of α- and β-d-glucopyranose: hydrogen bonding, stress energies, and effect of hydration
on internal coordinates. Carbohydr Res 339:553–567
40. Corchado JC, Sanchez mL, Aguilar mA (2004) theoretical study of the relative stability of
rotational conformers of alpha and beta-d-glucopyranose in gas phase and aqueous solution.
J Am Chem Soc 126:7311–7319
41. macleod NA, Johannessen C, hecht L, Barron Ld, Simons JP (2006) From the gas phase
to aqueous solution: vibrational spectroscopy, Raman optical activity and conformational
structure of carbohydrates. Int J mass Spectr 253:193–200
42. Cheeseman JR, Shaik mS, Popelier PL, Blanch EW (2011) Calculation of Raman optical
activity spectra of methyl-β-D-glucose incorporating a full molecular dynamics simulation
of hydration effects. J Am Chem Soc 133:4991–4997
43. Ruud K, thorvaldsen AJ (2009) theoretical approaches to the calculation of Raman optical
activity spectra. Chirality 21:E54–E67
44. Barron Ld, Buckingham Ad (2010) vibrational optical activity. Chem Phys Lett 492:199–
213
45. Barron Ld, vrbancich J (1984) Natural vibrational Raman optical activity. Springer, Berlin/
heidelberg
46. hecht L, Barron Ld (1996) modern techniques in modern spectroscopy. Wiley
47. Prasad PL, Nafie LA (1979) the atom dipole interaction model of Raman optical activity:
reformulation and comparison to the two-group model. J Chem Phys 70:5582–5588
48. Escribano JR, Barron Ld (1988) valence optical theory of vibrational Circular dichroism
and Raman optical Activity. mol Phys 65(2):327–344
49. Polavarapu PL (1990) Ab Initio Raman and Raman optical activity spectra. J Phys Chem
94:8106–8112
50. Bose PB, Polavarapu PL, hecht L (1990) Ab Initio and experimental Raman optical activity
in (+)-®-methyloxirane. J Phys Chem 94:1734–1740
51. Ruud K, helgaker t, Bour P (2002) gauge-origin independent density-functional theory calculations of vibrational Raman optical activity. J Phys Chem A 106:7448–7455
52. gaussian 09 Revision A.1 (2009) Frisch mJ, trucks gW, Schlegel hB, Scuseria gE, Robb
mA, Cheeseman JR, Scalmani g, Barone v, mennucci B, Petersson gA, Nakatsuji h, Caricato m, Li X, hratchian hP, Izmaylov AF, Bloino J, Zheng g, Sonnenberg JL, hada m,
Ehara m, toyota K, Fukuda R, hasegawa J, Ishida m, Nakajima t, honda Y, Kitao o, Nakai
h, vreven t, montgomery Jr JA, Peralta JE, ogliaro F, Bearpark m, heyd JJ, Brothers E,
Kudin KN, Staroverov vN, Kobayashi R, Normand J, Raghavachari K, Rendell A, Burant
JC, Iyengar SS, tomasi J, Cossi m, Rega N, millam Jm, Klene m, Knox JE, Cross JB, Bakken v, Adamo C, Jaramillo J, gomperts R, Stratmann RE, Yazyev o, Austin AJ, Cammi R,
Pomelli C, ochterski JW, martin RL, morokuma K, Zakrzewski vg, voth gA, Salvador P,
dannenberg JJ, dapprich S, daniels Ad, Farkas Ö, Foresman JB, ortiz Jv, Cioslowski J, Fox
dJ gaussian Inc Wallingford Ct
53. gaussian 03 Revision C02 (2004) Frisch mJ, trucks gW, Schlegel hB, Scuseria gE, Robb
mA, Cheeseman JR, montgomery Jr JA, vreven t, Kudin KN, Burant JC, millam Jm, Iyengar SS, tomasi J, Barone v, mennucci B, Cossi m, Scalmani g, Rega N, Petersson gA,
78
34. Bell AF, heht L, Barron Ld (1997) New evidence for conformational flexibility in cyclodextrins from vibrational Raman optical activity. Chem Eur J 3:1292–1298
35. Bell AF, heht L, Barron Ld (1995) Polysaccharide vibrational Raman optical activity: laminarin and pullulan. J Raman Spectrosc 26:1071–1074
36. Yaffe NR, Almond A, Blanch EW (2010) A new route to carbohydrate secondary and tertiary
structure using Raman spectroscopy and Raman optical activity. J Am Chem Soc 132:10654–
10655
37. Barto Z (2012) Badanie związków biologicznie czynnych metodą ramanowskiej aktywności
optycznej (Study of biological active compounds by raman optical activity techniques). dissertation, Jagiellonian university
38. hoffman m, Rychlewski J (2001) Effects of substituting a oh group by a F atom in d-glucose. Ab initio and dFt analysis. J Am Chem Soc 123:2308–2316
39. momany FA, Appell m, Strati g, Willett JL (2004) B3LYP/6-311 + + g** study of monohydrates of α- and β-d-glucopyranose: hydrogen bonding, stress energies, and effect of hydration
on internal coordinates. Carbohydr Res 339:553–567
40. Corchado JC, Sanchez mL, Aguilar mA (2004) theoretical study of the relative stability of
rotational conformers of alpha and beta-d-glucopyranose in gas phase and aqueous solution.
J Am Chem Soc 126:7311–7319
41. macleod NA, Johannessen C, hecht L, Barron Ld, Simons JP (2006) From the gas phase
to aqueous solution: vibrational spectroscopy, Raman optical activity and conformational
structure of carbohydrates. Int J mass Spectr 253:193–200
42. Cheeseman JR, Shaik mS, Popelier PL, Blanch EW (2011) Calculation of Raman optical
activity spectra of methyl-β-D-glucose incorporating a full molecular dynamics simulation
of hydration effects. J Am Chem Soc 133:4991–4997
43. Ruud K, thorvaldsen AJ (2009) theoretical approaches to the calculation of Raman optical
activity spectra. Chirality 21:E54–E67
44. Barron Ld, Buckingham Ad (2010) vibrational optical activity. Chem Phys Lett 492:199–
213
45. Barron Ld, vrbancich J (1984) Natural vibrational Raman optical activity. Springer, Berlin/
heidelberg
46. hecht L, Barron Ld (1996) modern techniques in modern spectroscopy. Wiley
47. Prasad PL, Nafie LA (1979) the atom dipole interaction model of Raman optical activity:
reformulation and comparison to the two-group model. J Chem Phys 70:5582–5588
48. Escribano JR, Barron Ld (1988) valence optical theory of vibrational Circular dichroism
and Raman optical Activity. mol Phys 65(2):327–344
49. Polavarapu PL (1990) Ab Initio Raman and Raman optical activity spectra. J Phys Chem
94:8106–8112
50. Bose PB, Polavarapu PL, hecht L (1990) Ab Initio and experimental Raman optical activity
in (+)-®-methyloxirane. J Phys Chem 94:1734–1740
51. Ruud K, helgaker t, Bour P (2002) gauge-origin independent density-functional theory calculations of vibrational Raman optical activity. J Phys Chem A 106:7448–7455
52. gaussian 09 Revision A.1 (2009) Frisch mJ, trucks gW, Schlegel hB, Scuseria gE, Robb
mA, Cheeseman JR, Scalmani g, Barone v, mennucci B, Petersson gA, Nakatsuji h, Caricato m, Li X, hratchian hP, Izmaylov AF, Bloino J, Zheng g, Sonnenberg JL, hada m,
Ehara m, toyota K, Fukuda R, hasegawa J, Ishida m, Nakajima t, honda Y, Kitao o, Nakai
h, vreven t, montgomery Jr JA, Peralta JE, ogliaro F, Bearpark m, heyd JJ, Brothers E,
Kudin KN, Staroverov vN, Kobayashi R, Normand J, Raghavachari K, Rendell A, Burant
JC, Iyengar SS, tomasi J, Cossi m, Rega N, millam Jm, Klene m, Knox JE, Cross JB, Bakken v, Adamo C, Jaramillo J, gomperts R, Stratmann RE, Yazyev o, Austin AJ, Cammi R,
Pomelli C, ochterski JW, martin RL, morokuma K, Zakrzewski vg, voth gA, Salvador P,
dannenberg JJ, dapprich S, daniels Ad, Farkas Ö, Foresman JB, ortiz Jv, Cioslowski J, Fox
dJ gaussian Inc Wallingford Ct
53. gaussian 03 Revision C02 (2004) Frisch mJ, trucks gW, Schlegel hB, Scuseria gE, Robb
mA, Cheeseman JR, montgomery Jr JA, vreven t, Kudin KN, Burant JC, millam Jm, Iyengar SS, tomasi J, Barone v, mennucci B, Cossi m, Scalmani g, Rega N, Petersson gA,