Vibrational spectra of water solutions of azoles from QM/MM calculations: Effects of solvation

Journal of Physical Chemistry A

Volumn 116, Issue 41, 2012, Pages 10160-10171

  Tanzi, Luana ^a   Ramondo, Fabio ^a   Guidoni, Leonardo ^a  

^a UNIVERSITY OF L'AQUILA   (Italy)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO MOLECULAR DYNAMICS SIMULATION; GASPHASE; HARMONIC FREQUENCY; MICROSOLVATION; NORMAL MODE ANALYSIS; OXAZOLES; PYRAZOLES; QM/MM CALCULATIONS; SOLUTION DYNAMICS; STRUCTURAL PARAMETER; VIBRATIONAL DENSITY OF STATE; VIBRATIONAL PROPERTIES; WATER SOLUTIONS;

GASES; HYDROGEN BONDS; MOLECULAR DYNAMICS;

CALCULATIONS;

OXAZOLE DERIVATIVE; PYRAZOLE; PYRAZOLE DERIVATIVE; PYRROLE DERIVATIVE; WATER;

ARTICLE; CHEMISTRY; HYDROGEN BOND; INFRARED SPECTROPHOTOMETRY; MOLECULAR DYNAMICS; QUANTUM THEORY; RAMAN SPECTROMETRY; SOLUTION AND SOLUBILITY;

AZOLES; HYDROGEN BONDING; MOLECULAR DYNAMICS SIMULATION; OXAZOLES; PYRAZOLES; QUANTUM THEORY; SOLUTIONS; SPECTROPHOTOMETRY, INFRARED; SPECTRUM ANALYSIS, RAMAN; WATER;

EID: 84867647953     PISSN: 10895639     EISSN: 15205215     Source Type: Journal    
DOI: 10.1021/jp3045059     Document Type: Article

References (47)

1. Ramondo, F.; Tanzi, L.; Campetella, M.; Gontrani, L.; Mancini, G.; Sadun, C. Phys. Chem. Chem. Phys. 2009, 11, 9431-9439
2. King, S. T. J. Phys. Chem. 1970, 74, 2133-2138
3. Majoube, M. J. Raman Spectrosc. 1989, 20, 49-60
4. Muniz-Miranda, M.; Neto, N.; Sbrana, G. J. Mol. Struct. 1999, 19, 207-212
5. Cardini, G.; Muniz-Miranda, M. J. Phys. Chem. 2002, 106, 6875-6880
6. Durig, J. R.; Bergana, M. M.; Zunic, W. M. J. Raman Spectrosc. 1992, 23, 357-363
7. Billes, F.; Endréi, H.; Jalsovszky, G. J. Mol. Struct. 1999, 465, 157-172
8. Muniz-Miranda, M. Vib. Spectrosc. 1999, 19, 227-232
9. Gaigeot, M. P. Phys. Chem. Chem. Phys. 2010, 12, 3336-3359
10. Martinez, M.; Gaigeot, M.-P.; Borgis, D.; Vuilleumier, R. J. Chem. Phys. 2006, 125, 144106-144114
11. Spezia, R.; Bresson, C.; Auwer, C. D.; Gaigeot, M. P. J. Phys. Chem. B 2008, 112, 6490-6499
12. Senn, H. M.; Thiel, W. Angew. Chem., Int. Ed. 2009, 48, 1198-1229
13. Bovi, D.; Mezzetti, A.; Vuilleumier, R.; Gaigeot, M.-P.; Chazallon, B.; Spezia, R.; Guidoni, L. Phys. Chem. Chem. Phys. 2011, 13, 20954-20964
14. Colombo, M.; Guidoni, L.; Laio, A.; Magistrato, A.; Maurer, P.; Piana, S.; Röhrig, U.; Spiegel, K.; Sulpizi, M.; VandeVondele, J.; Zumstein, M.; Röthlisberger, U. Chimia 2002, 56, 13-19
15. Frisch, M. J.; Gaussian 03, revision C.02; Gaussian Inc.: Wallingford CT, 2004.
16. Becke, A. D. J. Chem. Phys. 1993, 98, 5648-5652
17. Lee, C.; Yang, W.; Parr, R. Phys. Rev. B 1988, 37, 785-789
18. Rabuck, A. D.; Scuseria, G. Theor. Chem. Acc. 2000, 104, 439-444
19. Perdew, J. P.; Chevary, J. A.; Vosko, S. H.; Jackson, K. A.; Pederson, M. R.; Singh, D. J.; Fiolhais, C. Phys. Rev. B 1992, 46, 6671-6687
20. Tsuzuki, S.; Luthi, H. P. J. Chem. Phys. 2001, 114, 3949-3957
21. Barone, V. J. Chem. Phys. 2005, 122, 1-10
22. CPMD; IBM Corp. and Max Planck Institute: Stuttgart, Germany, 2012; see http://www.cpmd.org/.
23. Perdew, J. P.; Burke, K.; Ernzerhof, M. Phys. Rev. Lett. 1996, 77, 3865-3868
24. Kleinman, L.; Bylander, D. M. Phys. Rev. Lett. 1982, 48, 1425-1428
25. Troullier, N.; Martins, J. Phys. Rev. B 1991, 43, 1993-2006
26. Cossi, M.; Barone, V.; Cammi, R.; Tomasi, J. Chem. Phys. Lett. 1996, 255, 327-335
27. Nosé, S. Chem. Phys. 1984, 81, 511-519
28. Nosé, S. Mol. Phys. 1984, 52, 255-268
29. Hoover, W. G. Phys. Rev. A 1985, 31, 1695-1697
30. Case, D. A.; AMBER 8; University of California: San Francisco, CA, 2004.
31. Jorgensen, W. L.; Chandrasekhar, J.; Madura, J.; Klein., M. L. J. Chem. Phys. 1983, 79, 926-935
32. Wang, J.; Wolf, R. M.; Caldwell, J. W.; Kollamn, P. A.; Case., D. A. J. Comput. Chem. 2004, 25, 1157-1174
33. Jakalian, A.; Bush, B. L.; Jack, D. B.; Bayly, C. I. J. Comput. Chem. 2000, 21, 132-146
34. Parrinello, M.; Rahman, A. Phys. Rev. Lett. 1980, 45, 1196-1199
35. Parrinello, M.; Rahman, A. J. Appl. Phys. 1981, 52, 7182-7190
36. Martyna, G. J.; Tobias, D. J.; Klein, M. L. J. Chem. Phys. 1994, 101, 4177-4186
37. Lindah, E.; Hess, B.; van der Spoe, D. J. Mol. Model. 2001, 7, 306-317
38. Laio, A.; VandeVondele, J.; Rothlisberger, U. J. Chem. Phys. 2002, 116, 6941-6947
39. Laio, A.; VandeVondele, J.; Rothlisberger, U. J. Chem. Phys. 2002, 116, 7300-7307
40. Gaigeot, M.-P.; Martinez, M.; Vuilleumier, R. Mol. Phys. 2007, 105, 2857-2878
41. Nygaard, L.; Christen, D.; Nielsen, J. T.; Pedersen, E. J.; Snerling, O.; Vestergaard, E.; Sorensen, G. O. Mol. Struct. 1974, 22, 401-413
42. Impey, R. W.; Madden, P. A.; McDonald, I. R. J. Phys. Chem. 1983, 87, 5071-5083
43. Foces-Foces, C.; Alkorta, I.; Elguero, J. Acta Crystallogr., Sect. B: Struct. Sci. 2000, 56, 1018-1028
44. Kumar, A.; Sheridan, J.; Stiefvater, O. L. Z. Naturforsch. 1978, 33a, 145
45. Sbrana, G.; Castellucci, E.; Ginanneschi, M. Spectrochim. Acta, Part A 1967, 23, 751-758
46. Pagliai, M.; Muniz-Miranda, M.; Cardini, G.; Schettino, V. Phys. Chem. A 2009, 113, 15198-15205
47. Hegelund, F.; Larsen, R. W.; Palmer, M. H. J. Mol. Spectrosc. 2007, 241, 26-44