Vibrational spectra of α-glucose, β-glucose, and Sucrose: Anharmonic calculations and experiment

Journal of Physical Chemistry A

Volumn 115, Issue 23, 2011, Pages 5859-5872

  Brauer, Brina ^a   Pincu, Madeleine ^b   Buch, Victoria ^a   Bar, Ilana ^c   Simons, John P ^d   Gerber, R Benny ^a,b  

^a HEBREW UNIVERSITY OF JERUSALEM   (Israel)

^b UNIVERSITY OF CALIFORNIA   (United States)

^c BEN GURION UNIVERSITY OF THE NEGEV   (Israel)

^d UNIVERSITY OF OXFORD   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

ANHARMONIC; ANHARMONIC EFFECT; CAR-PARRINELLO DYNAMICS; CRYSTALLINE PHASE; CRYSTALLINE SOLIDS; CRYSTALLINE STATE; D-GLUCOSE; EFFECTS OF TEMPERATURE; ELECTRONIC STRUCTURE THEORY; ENERGY CONFORMERS; EXPERIMENTAL DATA; EXPERIMENTAL OBSERVATION; GASPHASE; HARMONIC FREQUENCY; HARTREE-FOCK; INFRARED SPECTRUM; MATRIX; MOLLER-PLESSET; POTENTIAL SURFACES; SELF-CONSISTENT FIELD; SOLID-STATE SPECTRA; SPECTRAL FEATURE;

CRYSTALLINE MATERIALS; DENSITY FUNCTIONAL THEORY; ELECTRONIC PROPERTIES; ELECTRONIC STRUCTURE; GASES; QUANTUM CHEMISTRY; SPECTROSCOPY; SUGAR (SUCROSE); TEMPERATURE; VIBRATIONAL SPECTRA;

GLUCOSE;

GLUCOSE; SUCROSE;

ARTICLE; CHEMISTRY; INFRARED SPECTROPHOTOMETRY; MOLECULAR DYNAMICS; TEMPERATURE; ULTRAVIOLET SPECTROPHOTOMETRY;

GLUCOSE; MOLECULAR DYNAMICS SIMULATION; SPECTROPHOTOMETRY, INFRARED; SPECTROPHOTOMETRY, ULTRAVIOLET; SUCROSE; TEMPERATURE;

EID: 79959956962     PISSN: 10895639     EISSN: 15205215     Source Type: Journal    
DOI: 10.1021/jp110043k     Document Type: Article

References (77)

1. Cael, J. J.;Koenig, J. L.;Blackwel., J Carbohydr. Res. 1974, 32, 79-91.
2. Huvenne, J. P.; Vergoten, G.; Fleury, G.; Legrand, P. J. Mol. Struct. 1981, 74, 169-180.
3. Wells, H. A.; Atalla, R. H. J. Mol. Struct. 1990, 224, 385-424.
4. Jetzki, M.; Signorell, R. J. Chem. Phys. 2002, 117, 8063-8073.
5. Matsuoka, H.; Sekiguchi, S.; Nishizawa, K.; Suzuki, T. J. Phys. Chem. A 2009, 113, 4686-4690.
6. Signorell, R.; Kunzmann, M. K.; Suhm, M. A. Chem. Phys. Lett. 2000, 329, 52-60.
7. Kovacs, A.; Ivanov, A. Y. J. Phys. Chem. B 2009, 113, 2151-2159.
8. Simons, J. P. Mol. Phys. 2009, 107, 2435-2458.
9. Cocinero, E. J.; Gamblin, D. P.; Davis, B. G.; Simons, J. P. J. Am. Chem. Soc. 2009, 131, 11117-11123.
10. Stanca-Kaposta, E. C.; Gamblin, D. P.; Screen, J.; Liu, B.; Snoek, L. C.; Davis, B. G.; Simons, J. P. Phys. Chem. Chem. Phys. 2007, 9, 4444-4451.
11. Simons, J. P.; Jockusch, R. A.; Carcabal, P.; Hung, I.; Kroemer, R. T.;Macleod, N. A.; Snoek, L. C. Int. Rev. Phys. Chem. 2005, 24, 489-531.
12. Sturdy, Y. K.; Skylaris, C. K.; Clary, D. C. J. Phys. Chem. B 2006, 110, 3485-3492.
13. Njegic, B.; Gordon, M. S. J. Chem. Phys. 2006, 125, 224102.
14. Scott, A. P.; Radom, L. J. Phys. Chem. 1996, 100, 16502-16513.
15. Bowman, J. M. Acc. Chem. Res. 1986, 19, 202-208.
16. Gerber, R. B.; Ratner, M. A. Adv. Chem. Phys. 1988, 70, 97-132.
17. Norris, L. S.; Ratner, M. A.; Roitberg, A. E.; Gerber, R. B. J. Chem. Phys. 1996, 105, 11261-11267.
18. Jung, J. O.; Gerber, R. B. J. Chem. Phys. 1996, 105, 10332-10348.
19. Chaban, G. M.; Jung, J. O.; Gerber, R. B. J. Chem. Phys. 1999, 111, 1823-1829.
20. Brauer, B.; Chaban, G. M.; Gerber, R. B. Phys. Chem. Chem. Phys. 2004, 6, 2543-2556.
21. Pele, L.;Brauer,B.;Gerber,R.B. Theor. Chem.Acc. 2007, 117, 69-72.
22. Chaban, G. M.; Jung, J. O.; Gerber, R. B. J. Phys. Chem. A 2000, 104, 10035-10044.
23. Chaban,G.M.;Gerber,R. B. J. Chem. Phys. 2001, 115, 1340-1348.
24. Gerber, R. B.; Chaban, G. M.; Gregurick, S. K.; Brauer, B. Biopolymers 2003, 68, 370-382.
25. Adesokan, A. A.; Fredj, E.; Brown, E. C.; Gerber, R. B. Mol. Phys. 2005, 103, 1505-1520.
26. Brauer, B.; Gerber, R. B.; Kabelac, M.; Hobza, P.; Bakker, J. M.; Riziq, A. G. A.; de Vries, M. S. J. Phys. Chem. A 2005, 109, 6974-6984.
27. Adesokan, A. A.; Pan, D. H.; Fredj, E.; Mathies, R. A.; Gerber, R. B. J. Am. Chem. Soc. 2007, 129, 4584-4594.
28. Adesokan, A. A.; Chaban, G. M.; Dopfer, O.; Gerber, R. B. J. Phys. Chem. A 2007, 111, 7374-7381.
29. Adesokan, A. A.; Gerber, R. B. J. Phys. Chem. A 2009, 113 1905-1912.
30. Gregurick, S. K.; Liu, J. H. Y.; Brant, D. A.; Gerber, R. B. J. Phys. Chem. B 1999, 103, 3476-3488.
31. Seo, J. A.; Kwon, H. J.; Kim, H. K.; Hwang, Y. H. Carbohydr. Res. 2008, 343, 660-667.
32. Corchado, J. C.; Sanchez, M. L.; Aguilar, M. A. J. Am. Chem. Soc. 2004, 126, 7311-7319.
33. VandeVondele, J.; Krack, M.; Mohamed, F.; Parrinello, M.; Chassaing, T.; Hutter, J. Comput. Phys. Commun. 2005, 167, 103-128.
34. Car, R.; Parrinello, M. Phys. Rev. Lett. 1985, 55, 2471-2474.
35. Marx, D.; Tuckerman, M. E.; Parrinello, M. J. Phys.: Condens. Matter 2000, 12, A153-A159.
36. Gaigeot, M. P.; Martinez, M.; Vuilleumier, R. Mol. Phys. 2007, 105, 2857-2878.
37. Cimas, A.; Vaden, T. D.; de Boer, T. S. J. A.; Snoek, L. C.; Gaigeot, M. P. J. Chem. Theory Comput. 2009, 5, 1068-1078.
38. Buch, V.; Mohamed, F.; Parrinello, M.; Devlin, J. P. J. Chem. Phys. 2007, 126, 074503.
39. Shamay, E. S.; Buch, V.; Parrinello, M.; Richmond, G. L. J. Am. Chem. Soc. 2007, 129, 12910-12911.
40. Bowman, J. M. J. Chem. Phys. 1978, 68, 608-610.
41. Gerber, R. B.; Ratner, M. A. Chem. Phys. Lett. 1979, 68 195-198.
42. Schmidt, M. W.; Baldridge, K. K.; Boatz, J. A.; Elbert, S. T.; Gordon, M. S.; Jensen, J. H.; Koseki, S.; Matsunaga, N.; Nguyen, K. A.; Su, S. J.; Windus, T. L.; Dupuis, M.; Montgomery, J. A. J. Comput. Chem. 1993, 14, 1347-1363.
43. Gordon, M. S.; Schmidt, M. W. In Theory and Applications of Computational Chemistry. The First Forty Years.; Dysktra, C., Frenking, G., Kim, K., Scuseria, G., Eds.; Elsevier B. V.: Amsterdam, 2005; pp 1167-1189.
44. Benoit, D. M. J. Chem. Phys. 2006, 125, 244110.
45. Scribano, Y.; Benoit, D. M. J. Chem. Phys. 2007, 127, 164118.
46. Seidler, P.; Kaga, T.; Yagi, K.; Christiansen, O.; Hirao, K. Chem. Phys. Lett. 2009, 483, 138-142.
47. Matsunaga, N.; Chaban, G. M.; Gerber, R. B. J. Chem. Phys. 2002, 117, 3541-3547.
48. Yagi, K.; Hirata, S.; Hirao, K. Phys. Chem. Chem. Phys. 2008, 10, 1781-1788.
49. Danecek, P.; Bour, P. J. Comput. Chem. 2007, 28, 1617-1624.
50. Respondek, I.; Benoit, D. M. J. Chem. Phys. 2009, 131, 054109.
51. Jung, J. O.; Gerber, R. B. J. Chem. Phys. 1996, 105, 10682-10690.
52. Yagi, K.; Hirao, K.; Taketsugu, T.; Schmidt, M. W.; Gordon, M. S. J. Chem. Phys. 2004, 121, 1383-1389.
53. Gregurick, S. K.; Chaban, G. M.; Gerber, R. B. J. Phys. Chem. A 2002, 106, 8696-8707.
54. Chaban,G.M.;Gerber,R. B. Theor. Chem. Acc. 2008, 120, 273-279.
55. Gaigeot, M. P.; Sprik, M. J. Phys. Chem. B 2003, 107 10344-10358.
56. Gaigeot, M. P. Phys. Chem. Chem. Phys. 2010, 12, 3336-3359.
57. The CP2K Developers Homepage. http://cp2k.berlios.de/; (accessed April, 2009).
58. Goedecker, S.; Teter, M.; Hutter, J. Phys. Rev. B: Condens. Matter Mater. Phys. 1996, 54, 1703-1710.
59. Martyna, G. J.; Tuckerman, M. E. J. Chem. Phys. 1999, 110, 2810-2821.
60. Buch, V.; Milet, A.; Vacha, R.; Jungwirth, P.; Devlin, J. P. Proc. Natl. Acad. Sci. U.S.A. 2007, 104, 7342-7347.
61. Schweke, D.; Brauer, B.; Gerber, R. B.; Haas, Y. Chem. Phys. 2007, 333, 168-178.
62. Talbot, F. O.; Simons, J. P. Phys. Chem. Chem. Phys. 2002, 4, 3562-3565.
63. The Cambridge Crystallographic Data Centre, Cambridge, U. K., 2004-2009.
64. Brown, G. M.; Levy, H. A. Acta Crystallogr., Sect. B: Struct. Sci. 1979, 35, 656-659.
65. Hanson, J. C.; Sieker, L. C.; Jensen, L. H. Acta Crystallogr., Sect. B: Struct. Sci. 1973, 29, 797-808.
66. Spartan'08, Wavefunction, Inc.: Irvine, CA, 2008.
67. Halgren, T. A. J. Comput. Chem. 1996, 17, 490-519.
68. Krishnakumar, V.; Prabavathi, N. J. Raman Spectrosc. 2008, 39, 679-684.
69. Bosma, W. B.; Schnupf, U.; Willett, J. L.; Momany, F. A. THEOCHEM 2009, 905, 59-69.
70. Irikura, K. K.; Johnson, R. D.; Kacker, R. N. J. Phys. Chem. A 2005, 109, 8430-8437.
71. Sinha, P.; Boesch, S. E.; Gu, C. M.; Wheeler, R. A.; Wilson, A. K. J. Phys. Chem. A 2004, 108, 9213-9217.
72. Bauschlicher, C. W.; Langhoff, S. R. Spectrochim. Acta, Part A 1997, 53, 1225-1240.
73. Merrick, J. P.; Moran, D.; Radom, L. J. Phys. Chem. A 2007, 111, 11683-11700.
74. Bouteiller, Y.; Gillet, J. C.; Gregoire, G.; Schermann, J. P. J. Phys. Chem. A 2008, 112, 11656-11660.
75. Brindle, C. A.; Chaban, G. M.; Gerber, R. B.; Janda, K. C. Phys. Chem. Chem. Phys. 2005, 7, 945-954.
76. Miller, Y.; Chaban, G. M.; Gerber, R. B. Chem. Phys. 2005, 313, 213-224.
77. Brauer, B.; Dubnikova, F.; Zeiri, Y.; Kosloff, R.; Gerber, R. B. Spectrochim. Acta, Part A 2008, 71, 1438-1445.