Non-planarity and solvent effects on structural and polarizability properties of cytosine tautomers

Chemical Physics

Volumn 312, Issue 1-3, 2005, Pages 261-274

  Alparone, A ^a   Millefiori, A ^a   Millefiori, S ^a  

^a UNIVERSITY OF CATANIA   (Italy)

Author keywords

[No Author keywords available]

Indexed keywords

ANILINE; CYTOSINE DERIVATIVE; PHENOL; PYRIDINE;

AB INITIO CALCULATION; ARTICLE; CHEMICAL INTERACTION; CHEMICAL STRUCTURE; CORRELATION ANALYSIS; DENSITY FUNCTIONAL THEORY; ELECTRONICS; EQUILIBRIUM CONSTANT; IONIZATION; PHYSICAL CHEMISTRY; POLARIZATION; SOLVATION; VIBRATION;

EID: 84962439055     PISSN: 03010104     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.chemphys.2004.12.005     Document Type: Article

References (97)

1. G.M. Blakburn, and M.J. Gait Nucleic Acids in Chemistry and Biology 1996 Oxford University Press Oxford
2. J.S. Kwiatkowski, and B. Pulmann Adv. Het. Chem. 18 1975 199
3. G. Fogarasi J. Phys. Chem. A 106 2002 1381
4. M. Piacenza, and S. Grimme J. Comput. Chem. 25 2004 83
5. R. Kobayashi J. Phys. Chem. A 102 1998 10813
6. S.A. Trygubenko, T.V. Bogdan, M. Rueda, M. Orozco, F.J. Luque, J. Šponer, P. Slavíček, and P. Hobza Phys. Chem. Chem. Phys. 4 2002 4192
7. A. Leś, L. Adamowicz, and R.J. Bartlett J. Phys. Chem. 93 1989 4001
8. J. Šponer, J. Florian, P. Hobza, and J. Leszczynski J. Biomol. Struct. Dyn. 13 1996 827
9. J. Cadet, A. Grand, C. Morell, J.R. Letelier, J.L. Moncada, and A. Toro-Labbé J. Phys. Chem. A 107 2003 5334
10. T.-K. Ha, and H.H. Gunthard Spectrochim. Acta 57 2001 55
11. M.J. Nowak, L. Lapinski, J.S. Kwiatkowski, and J. Leszczynski Molecular structure and infrared spectra of DNA bases and their derivatives: theory and experiment J. Leszczynski Computational Chemistry: Reviews of Current Trends 1997 World Scientific Singapore 140 216
12. S. Miertus, E. Scrocco, and J. Tomasi Chem. Phys. 55 1981 117
13. J. Tomasi, and M. Persico Chem. Rev. 94 1994 2027
14. R. Cammi, and J. Tomasi J. Comput. Chem. 16 1995 1449
15. M. Cossi, G. Scalmani, N. Rega, and V. Barone J. Chem. Phys. 117 2002 43
16. F.A. Hamprecht, A.J. Cohen, D.J. Tozer, and N.C. Handy J. Chem. Phys. 109 1998 6264
17. S.P. Karna, and M. Dupuis J. Comput. Chem. 12 1991 487
18. H. Sekino, and R.J. Bartlett J. Chem. Phys. 85 1986 976
19. H.A. Kurtz, J.J.P. Stewart, and K.M. Dieter J. Comput. Chem. 11 1990 82
20. D.M. Bishop, and B. Kirtman J. Chem. Phys. 95 1991 2646
21. D.M. Bishop, and B. Kirtman J. Chem. Phys. 97 1992 5255
22. V. Barone, M. Cossi, and J. Tomasi J. Chem. Phys. 107 1997 3210
23. G.A.A. Saracino, R. Improta, and V. Barone Chem. Phys. Lett. 373 2003 411
24. V. Barone, R. Improta, and N. Rega Theor. Chem. Acc. 111 2004 237
25. M.J. Frisch, G.W. Trucks, H.B. Schlegel, G.E. Scuseria, M.A. Robb, J.R. Cheeseman, J.A. Montgomery Jr., T. Vreven, K.N. Kudin, J.C. Burant, J.M. Millam, S.S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G.A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J.E. Knox, H.P. Hratchian, J.B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R.E. Stratmann, O. Yazyev, A.J. Austin, R. Cammi, C. Pomelli, J.W. Ochterski, P.Y. Ayala, K. Morokuma, G.A. Voth, P. Salvador, J.J. Dannenberg, V.G. Zakrzewski, S. Dapprich, A.D. Daniels, M.C. Strain, O. Farkas, D.K. Malick, A.D. Rabuck, K. Raghavachari, J.B. Foresman, J.V. Ortiz, Q. Cui, A.G. Baboul, S. Clifford, J. Cioslowski, B.B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R.L. Martin, D.J. Fox, T. Keith, M.A. Al-Laham, C.Y. Peng, A. Nanayakkara, M. Challacombe, P.M.W. Gill, B. Johnson, W. Chen, M.W. Wong, C. Gonzalez, and J.A. Pople Gaussian 03, Revision A.1 2003 Gaussian Inc. Pittsburgh PA
26. M.W. Schmidt, K.K. Baldridge, J.A. Boatz, S.T. Elbert, M.S. Gordon, J.H. Jensen, S. Koseki, N. Matsunaga, K.A. Nguyen, S.J. Su, T.L. Windus, M. Dupuis, and J.A. Montgomery J. Comput. Chem. 14 1993 1347
27. D.G. Lister, J.K. Tyler, J.H. Hog, and N.W. Larsen J. Mol. Struct. 23 1974 253
28. M. Fukuyo, K. Hirotsu, and T. Higuchi Acta Crystallogr. 38B 1982 640
29. G. Schultz, G. Portalone, F. Ramondo, A. Domenicano, and I. Hargittai Struct. Chem. 7 1996 59
30. O. Bludsky, J. Sponer, J. Leszczynski, V. Spirko, and P. Hobza J. Chem. Phys. 105 1996 11042
31. M. Preuss, W.G. Schmidt, K. Seino, J. Furthmuller, and F. Bechstedt J. Comput. Chem. 25 2004 112
32. L. Gorb, and J. Leszczynski Int. J. Quant. Chem. 70 1998 855
33. J.R. Sambrano, A.R. de Souza, J.J. Queralt, and J. Andrés Chem. Phys. Lett. 317 2000 437
34. D. Rinaldi, M.F. Ruiz-Lopez, and J.F. Rivail J. Chem. Phys. 78 1983 834
35. M. Szczesniak, K. Szczepaniak, J.S. Kwiatkowski, K. Kubulat, and W.B. Person J. Am. Chem. Soc. 110 1988 3737
36. G. Fogarasi, and P. Szalay Chem. Phys. Lett. 356 2002 383
37. C.E. Crespo-Hernandez, R. Arce, Y. Ishikawa, L. Gorb, J. Leszczynski, and D.M. Close J. Phys. Chem. A 108 2004 6373
38. C. Aleman Chem. Phys. 253 2000 13
39. L. Radom, and J.A. Pople J. Am. Chem. Soc. 92 1970 4786
40. N.W. Larsen, and F.M. Nicolaisen J. Mol. Struct. 22 1974 29
41. J.C. Evans Spectrochim. Acta 16 1960 428
42. J.P. Lowe Prog. Phys. Org. Chem. 6 1968 1
43. R.G. Parr, and P.K. Chattaray J. Am. Chem. Soc. 113 1991 1854
44. R.G. Pearson Acc. Chem. Res. 26 1993 250
45. D. Datta J. Phys. Chem. 96 1992 2409
46. G.I. Cardenas-Jiron, and A. Toro-Labbé J. Phys. Chem. 99 1995 12730
47. G.I. Cardenas-Jiron, S. Gutierrez-Oliva, J. Melin, and A. Toro-Labbé J. Phys. Chem. A 101 1997 4621
48. P.K. Chattaray, P. Fuentealba, P. Jaque, and A. Toro-Labbé J. Phys. Chem. A 103 1999 9307
49. T. Kar, S. Scheiner, and A.B. Sannigrahi J. Phys. Chem. A 102 1998 5967
50. T.K. Ghanty, and S.K. Ghosh J. Phys. Chem. A 104 2000 2975
51. T. Uchimura, A.K. Chandra, S. Kawahara, K. Matsumura, S. Tsuzuki, and M. Mikami J. Phys. Chem. A 105 2001 1347
52. E. Sicilia, N. Russo, and T. Mineva J. Phys. Chem. A 105 2001 442
53. C. Yu, S. Peng, I. Akiyama, J. Lin, and P.R. LeBreton J. Am. Chem. Soc. 100 1978 2303
54. D. Dougherty, and S.P. McGlynn J. Chem. Phys. 67 1977 1289
55. O. Dolgounitcheva, U.G. Zakrzewski, and J.V. Ortiz J. Phys. Chem. A 107 2003 822
56. N. Russo, M. Toscano, and A. Grand J. Comput. Chem. 21 2000 1243
57. K. Aflatooni, G.A. Gallup, and P.D. Burrow J. Phys. Chem. A 102 1998 6205
58. E.C.M. Chen, and E.S. Chen J. Phys. Chem. B 104 2000 7835
59. S.D. Wetmore, R.J. Boyd, and L.A. Eriksson Chem. Phys. Lett. 322 2000 129
60. S.S. Wesolowski, M.L. Leininger, P.N. Pentchev, and H.F. Schaefer III J. Am. Chem. Soc. 123 2001 4023
61. X. Li, Z. Cai, and M.D. Sevilla J. Phys. Chem. A 2002 1596
62. S.P. Walch Chem. Phys. Lett. 374 2003 496
63. D.M. Close J. Phys. Chem. B 107 2003 864
64. D.M. Close J. Phys. Chem. A 108 2004 10376
65. I. Nenner, and G.J. Schulz J. Chem. Phys. 62 1975 1747
66. D. Mathur, and J.B. Hasted Chem. Phys. 16 1976 347
67. D.W. Turner Advan. Phys. Org. Chem. 4 1966 31
68. A. Modelli Phys. Chem. Chem. Phys. 5 2003 2923
69. H. Basch, D.R. Garmer, P.G. Jasien, M. Krauss, and W. Stevens Chem. Phys. Lett. 163 1989 514
70. P.G. Jasien, and G. Fitzgerald J. Chem. Phys. 93 1990 2554
71. R.C. Johnson, T.D. Power, J.S. Holt, B. Immaraporn, J.E. Monat, A.A. Sissoko, M.M. Yanik, A.V. Zagorodny, and S.M. Cybulski J. Phys. Chem. 100 1996 18875
72. J. Sponer, J. Leszczynski, and P. Hobza J. Phys. Chem. 100 1996 5590
73. I. Alkorta, and J.J. Perez Int. J. Quantum Chem. 57 1996 123
74. M.G. Papadopoulos, and J. Waite J. Mol. Struct. 170 1988 189
75. C.F.J. Bottcher Theory of Electric Polarization 1952 Elsevier Amsterdam p. 289
76. A. Hinchliffe, and H.J. Soscùn J. Mol. Struct. (Theochem) 304 1994 109
77. P. Calaminici, K. Jug, A.M. Köster, V.E. Ingamells, and M.G. Papadopoulos J. Chem. Phys. 112 2000 6301
78. C. Hättig, O. Christiansen, S. Coriani, and P. Jørgensen J. Chem. Phys. 109 1998 9237
79. R. Cammi, L. Frediani, B. Mennucci, and K. Ruud J. Chem. Phys. 119 2003 5818
80. K.V. Mikkelsen, P. Jørgensen, and H.J.Aa. Jensen J. Chem. Phys. 100 1994 6597
81. K.V. Mikkelsen, Y. Luo, H. Ågren, and P. Jørgensen J. Chem. Phys. 100 1994 8240
82. Y. Luo, A. Cesar, and H. Ågren Chem. Phys. Lett. 252 1996 389
83. Y. Luo J. Am. Chem. Soc. 120 1998 11188
84. S. Millefiori, and A. Alparone Chem. Phys. 303 2004 27
85. P.K. Chattaray, and S. Sengupta J. Phys. Chem. 100 1996 16126
86. G.J.M. Velders, J.-M. Gillet, P.J. Becker, and D. Feil J. Phys. Chem. 95 1991 8601
87. DQ. Li, T.J. Marks, and M.A. Ratner J. Phys. Chem. 96 1992 4325
88. N.W. Larsen J. Mol. Struct. 51 1979 175
89. L. Fernholt, and C. Romming Acta Chem. Scand., Ser. A 32 1978 271
90. R.A. Kydd, and P.J. Krueger Chem. Phys. Lett. 49 1977 539
91. N.W. Larsen, E.L. Hansen, and F.M. Nicolaisen Chem. Phys. Lett. 43 1976 584
92. L. Clowney, S.C. Jain, A.R. Srinivasan, J. Westbrook, W.K. Olson, and H.M. Berman J. Am. Chem. Soc. 118 1996 509
93. I Photoelectron Spectra of Fundamental Organic Molecules 1981 Japan Scientific Society Press (Halsted Press) New York
94. K.D. Jordan, J.A. Michejda, and P.D. Burrow J. Am. Chem. Soc. 98 1976 7189
95. L.-T. Cheng, W. Tam, S.H. Stevenson, G.R. Meredith, G. Rikken, and S.R. Marder J. Phys. Chem. 95 1991 10631
96. G.K. Semin, T.A. Babushkina, and G.G. Yakobson Nuclear Quadrupole Resonance in Chemistry 1975 Wiley New York
97. I. Kulakowska, M. Geller, B. Lesyng, K. Bolewska, and K.L. Wierzchowski Biochim. Biophys. Acta 407 1975 420