Vibrational analysis beyond the harmonicity from Ab initio molecular dynamics: Case of cytosine in its anhydrous and aqueous forms

International Journal of Quantum Chemistry

Volumn 112, Issue 9, 2012, Pages 2221-2230

  Carbonniere, Philippe ^a   Thicoipe, Sandrine ^a   Very, Thibault ^b   Assfeld, Xavier ^b  

^a UNIVERSITÉ DE PAU ET DES PAYS DE L'ADOUR   (France)

^b NANCY UNIVERSITÉ   (France)

Author keywords

ab initio molecular dynamics; anharmonic vibrational computations; cytosine; solvent effect

Indexed keywords

CONTINUUM MECHANICS; MOLECULAR DYNAMICS;

AB INITIO MOLECULAR DYNAMICS; ANHARMONIC; ANHARMONIC VIBRATIONAL PROPERTIES; COMPUTATIONAL STRATEGY; CYTOSINE; EXPERIMENTAL DATA; EXPLICIT SOLVENTS; HARMONICITY; HYDRATED FORMS; POLARIZABLE CONTINUUM MODEL; PROTIC SOLVENTS; SOLUTE-SOLVENT COMPLEXES; SOLVENT EFFECT; SOLVENT EFFECTS; SOLVENT MODEL; SOLVENT MOLECULES; STABLE CONFORMERS; TIME-DEPENDENT; VIBRATIONAL ANALYSIS; VIBRATIONAL PROPERTIES;

SOLVENTS;

EID: 84961973425     PISSN: 00207608     EISSN: 1097461X     Source Type: Journal    
DOI: 10.1002/qua.23194     Document Type: Article

References (58)

1. Rozenberg, M.,;, Shoham, G.,;, Reva, I.,;, Fausto, R., Spectrochim Acta, Part A: Mol Biomol Spectrosc 2004, 60, 463.
2. Radchenko, E. D.,;, Sheina, G. G.,;, Smorygo, N. A.,;, Blagoi, Y. P., J Mol Struct 1984, 116, 387.
3. Szczesniak, M.,;, Szczepaniak, K.,;, Kwiatkowski, J. S.,;, KuBulat, K.,;, Person, W. B., J Am Chem Soc 1988, 110, 8319.
4. Florian, J.,;, Baumruk, V.,;, Leszczynski, J., J Phys Chem 1996, 100, 5578.
5. Lord, R. C.,;, Thomas, G. J., Jr., Spectrochim Acta 1967, 23A, 2551.
6. Susi, H.,;, Ard, J. S.,;, Purcell, J. M., Spectrochim Acta 1973, 29A, 725.
7. Ten, G. N.,;, Zotov, N. B.,;, Baranov, V. I., Opt Spectrosc 2009, 107, 235.
8. Fogarasi, G., J Phys Chem A 2002, 106, 1381.
9. Møller, C.,;, Plesset, M. S., Phys Rev 1934, 46, 618.
10. Becke, A. D., J Chem Phys 1993, 98, 5648.
11. Purvis, G. D., III,;, Bartlett, R. J., J Chem Phys 1982, 76, 1910.
12. Salpin, J. Y.,;, Guillaumont, S.,;, Tortajada, J.,;, MacAleese, L.,;, Lemaire, J.,;, Maitre, P., ChemPhysChem 2007, 8, 2235.
13. Bakker, J. M.,;, Salpin, J. Y.,;, Maitre, P., Int J Mass Spectrom 2009, 283, 214.
14. Smith, D. M. A.,;, Jalbout, A. F.,;, Smets, J.,;, Adamowicz, L., Chem Phys 2000, 260, 45.
15. (a), Tomasi, J.,;, Miertus, S.,;, Scrocco, E., Chem Phys 1981, 55, 117
16. (b), Tomasi, J.,;, Persico, M., Chem Rev 1994, 94, 2027
17. (c), Cammi, R.,;, Tomasi, J., J Comput Chem 1995, 16, 1449
18. (d), Cancés, E.,;, Mennucci, B.,;, Tomasi, J., J Chem Phys 1997, 107, 3032.
19. Zhao, Y.,;, Schultz, N. E.,;, Truhlar, D. G., J Chem Theory Comput 2006, 2, 364.
20. Chai, J. D.,;, Head-Gordon, M., PCCP 2008, 10, 6615.
21. Yanai, T.,;, Tew, D. P.,;, Handy, N. C., Chem Phys Lett 2004, 393, 51.
22. Shukia, M. K.,;, Leszczynski, J., Mol Phys 2010, 108, 3131.
23. Shishkin, O. V.,;, Gorb, L.,;, Leszczynski, J., Struct Chem 2009, 20, 743.
24. Alemán, C., Chem Phys 1999, 244, 151.
25. Alemán, C., Chem Phys Lett 1999, 302, 461.
26. Van Mourik, T.,;, Danilov, V. I.,;, Gonzalez, E.,;, Deriabina, A.,;, Poltev, V. I., Chem Phys Lett 2007, 445, 303.
27. Shishkin, O. V.,;, Gorb, L.,;, Leszczinski, J., J Phys Chem B 2000, 104, 5357.
28. Chandra, A. K.,;, Michalska, D.,;, Wysokinsky, R.,;, Zeegers-Huyskens, T., J Phys Chem A 2004, 108, 9593.
29. Chandra, A. K.,;, Nguyen, M. T.,;, Zeegers-Huyskens, T., J Mol Struct 2000, 519, 1.
30. Kim, S.,;, Schaefer, H. F., III, J Chem Phys 2007, 126, 64301.
31. Mazzuca, D.,;, Marino, T.,;, Russo, N.,;, Toscano, M., J Mol Struct (THEOCHEM) 2007, 811, 161.
32. Clabo, D. A.,;, Allen, W. D.,;, Remington, R. B.,;, Yamaguchi, Y.,;, Schaefer, H. F., III, Chem Phys 1988, 123, 187.
33. (a), Dunn, K. M.,;, Boggs, J. E.,;, Pulay, P., J Chem Phys 1986, 85, 5838
34. (b), Cassam-Chenaï, P.,;, Lievin, J., J Comput Chem 2006, 27, 627
35. (c), Ribiero, F.,;, Iung, C.,;, Leforestier, C., J Chem Phys 2005, 123, 54106.
36. Pouchan, C.,;, Zaki, K., J Chem Phys 1997, 107, 342.
37. Carbonnière, P.,;, Dargelos, A.,;, Pouchan, C., Theor Chim Acta 2010, 125, 543.
38. Barone, V., J Chem Phys 2005, 122, 014108.
39. Frisch, M. J.,;, Trucks, G. W.,;, Schlegel, H. B.,;, Scuseria, G. E.,;, Robb, M. A.,;, Cheeseman, J. R.,;, Scalmani, G.,;, Barone, V.,;, Mennucci, B.,;, Petersson, G. A.,;, Nakatsuji, H.,;, Caricato, M.,;, Li, X.,;, Hratchian, H. P.,;, Izmaylov, A. F., Bloino, J.,;, Zheng, G.,;, Sonnenberg, J. L.,;, Hada, M.,;, Ehara, M.,;, Toyota, K.,;, Fukuda, R.,;, Hasegawa, J.,;, Ishida, M.,;, Nakajima, T.,;, Honda, Y.,;, Kitao, O.,;, Nakai, H.,;, Vreven, T.,;, Montgomery, J. A., Jr.,;, Peralta, J. E.,;, Ogliaro, F.,;, Bearpark, M.,;, Heyd, J. J.,;, Brothers, E.,;, Kudin, K. N.,;, Staroverov, V. N.,;, Kobayashi, R.,;, Normand, J.,;, Raghavachari, K.,;, Rendell, A.,;, Burant, J. C.,;, Iyengar, S. S.,;, Tomasi, J.,;, Cossi, M.,;, Rega, N.,;, Millam, J. M.,;, Klene, M. J.,;, Knox, E.,;, Cross, J. B.,;, Bakken, V.,;, Adamo, C.,;, Jaramillo, J.,;, Gomperts, R.,;, Stratmann, R. E., Yazyev, O.,;, Austin, A. J.,;, Cammi, R.,;, Pomelli, C.,;, Ochterski, J. W.,;, Martin, R. L.,;, Morokuma, K.,;, Zakrzewski, V. G.,;, Voth, G. A.,;, Salvador, P.,;, Dannenberg, J. J.,;, Dapprich, S.,;, Daniels, A. D.,;, Farkas, Ö.,;, Foresman, J. B.,;, Ortiz, J. V.,;, Cioslowski, J.,;, Fox, D. J., Gaussian 09, Revision A.1; Gaussian, Inc.: Wallingford, CT, 2009.
40. Carbonnière, P.,;, Barone, V., Chem Phys Lett 2004, 399, 226.
41. Carbonnière, P.,;, Lucca, T.,;, Rega, N.,;, Pouchan, C.,;, Barone, V., J Comput Chem 2005, 26, 384.
42. Barone, V.,;, Carbonnière, P.,;, Pouchan, C., J Chem Phys 2005, 122, 224308.
43. Ragavarachri, K.,;, Trucks, G. W.,;, Pople, J. A.,;, Head-Gordon, M., Chem Phys Lett 1989, 157, 479.
44. Kendall, R. A.,;, Dunning, T. H.,;, Harrison, R. J., J Chem Phys 1992, 96, 6769.
45. Marchal, R.,;, Carbonnière, P.,;, Pouchan, C., J Chem Phys 2009, 131, 114105.
46. Schlegel, H. B.,;, Millam, J. M.,;, Iyengar, S. S.,;, Voth, G. A.,;, Daniels, A. D.,;, Scuseria, G. E.,;, Frish, M. J., J Chem Phys 2001, 114, 9758.
47. Iyengar, S. S.,;, Schlegel, H. B.,;, Millam, J. M.,;, Voth, G. A.,;, Scuseria, G. E.,;, Frish, M. J., J Chem Phys 2001, 115, 10291.
48. Schlegel, H. B.,;, Iyengar, S. S.,;, Li, X.,;, Millam, J. M.,;, Voth, G. A.,;, Scuseria, G. E.,;, Frish, M. J., J Chem Phys 2002, 117, 8694.
49. Schmitz, M.,;, Tavan, P., J Chem Phys 2004, 121, 12233.
50. Schmitz, M.,;, Tavan, P., J Chem Phys 2004, 121, 12247.
51. Carbonnière, P.,;, Dargelos, A.,;, Ciofini, I.,;, Adamo, C.,;, Pouchan, C., PCCP 2009, 11, 4375.
52. Kubo, R.,;, Toda, M.,;, Hashitsume, N., Statistical Physics, 2nd ed.; Springer: Berlin, 1991, Vol. II.
53. Ren, P.,;, Ponder, J. W., J Phys Chem B 2003, 107, 5933.
54. Cornell, W. D.,;, Cieplak, P.,;, Bayly, C. I.,;, Gould, I. R.,;, Merz, K. M., Jr.,;, Ferguson, D. M.,;, Spellmeyer, D. C.,;, Fox, T.,;, Caldwell, J. W.,;, Kollman, P. A., J Am Chem Soc 1995, 117, 5179.
55. Andersen, H. C., J Chem Phys 1980, 72, 2384.
56. Beeman, D., J Comp Phys 1976, 20, 130.
57. Berendsen, H. J. C.,;, Postma, J. P. M.,;, Van Gunsteren, W. F.,;, Dinola, A.,;, Haak, J. R., J Chem Phys 1984, 81, 3684.
58. Burcl, R.,;, Carter, S.,;, Handy, N. C., Chem Phys Lett 2003, 373, 357.