Theoretical study of hydration of cyanamide and carbodiimide

Journal of Physical Chemistry A

Volumn 107, Issue 8, 2003, Pages 1188-1196

  Tordini, Francesco ^a   Bencini, Alessandro ^b   Bruschi, Maurizio ^a   De Gioia, Luca ^a   Zampella, Giuseppe ^a   Fantucci, Piercarlo ^a  

^a UNIVERSITY OF MILANO BICOCCA   (Italy)

^b UNIVERSITY OF FLORENCE   (Italy)

Author keywords

[No Author keywords available]

Indexed keywords

ACTIVATION ENERGY; GEOMETRY; HYDROLYSIS; ISOMERIZATION; MOLECULAR DYNAMICS; OPTIMIZATION; PROBABILITY DENSITY FUNCTION;

COUPLED CLUSTER CALCULATIONS;

HYDRATION;

EID: 84962450042     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp026535r     Document Type: Article

References (81)

1. Forgione P. in Ullman's Encyclopedia of Industrial Chemistry; VCH Weiheim, Germany, 1987; Vol. A8, p 139.
2. (a) Steinman, G.; Lemmon, R. M.; Calvin, M. Proc. Natl. Acad. Sci. 1964, 2, 27.
3. Schimpl, A.; Lemmon, R. M.; Calvin M. Science 1965, 147, 49.
4. (a) Khorana, H. G. Chem. Rev. 1953, 53, 145.
5. (b) Kurzer, F.; Douraghi-Zadeh, K. Chem. Rev. 1967, 67, 107.
6. (c) Williams, A.; Ibrahim, I. T. Chem. Rev. 1981, 81, 589.
7. (a) The Carbonic Anhydrase; Dogson, S. J., Tashian, R. E., Gross C., Carter, N. D., Eds.; Plenium Press: New York, 1991.
8. (b) Supuran C. T. In Carbonic Anhydrase and Modulation of Physiologic and Pathologic Processes in the Organism; Puscas, I., Eds.; Helicon: Timisoara, Romania, 1994; pp 29-111.
9. (c) Christianson, D. W.; Fierke, C. A. Acc. Chem. Res. 1996, 29, 331.
10. (d) Christianson, D. W.; Ippolito, J. A. In Carbonic Anhydrase; Botrè, F., Gros, G., Storey, B. T., Eds.; VCH: New York, 1991; pp 95-110.
11. Hewett-Emmett, D.; Tashian, R. E. Mol. Phylogenet. Evol. 1996, 5, 50.
12. Lindskog, S.; Liljas, A. Curr. Opin. Struct. Biol. 1993, 3, 15.
13. Lindskog, S.; Liljas, A. Roum. Chem. Q. Rev. 1994, 2, 243.
14. (g) Maren, T. H. Physiol. Rev. 1967, 47, 595.
15. (a) Liljas, A.; Håkansson, K.; Jonsson, B. H.; Xue, Y. Eur. J. Biochem. 1994, 219, 1.
16. (b) Silverman, D. N.; Lindskog, S. Acc. Chem. Res. 1988, 21, 30.
17. (c) Baird, T. T.; Waheed, A.; Okuyama, T.; Sly, W. S.; Fierke, C. A. Biochemistry 1997, 36, 2669.
18. (d) Simonsson, I.; Jonsson, B. H.; Lindskog, S. Biochem. Biophys. Res. Commun. 1982, 108, 1406.
19. (e) Briganti, F.; Piettarelli, R.; Scozzafava, A.; Supuran, C. T. Eur. J. Med. Chem. 1996, 31, 1001.
20. (f) Bertini, I.; Luchinat, C. Acc. Chem. Res. 1983, 16, 272.
21. (g) Bertini, I.; Luchinat, C.; Scozzafava, A. Struct. Bonding 1982, 48, 45.
22. (h) Bertini, I.; Luchinat, C.; Mangani, S.; Pieratelli, R. Comments Inorg. Chem. 1995, 17, 1.
23. (i) Briganti, F.; Mangani, S.; Scozzafava, A.; Vernaglione, G.; Supuran, C. T. Biochemistry 1997, 36, 10384.
24. (j) Eriksson, A. E.; Kylsten, P. M.; Jones, T. A.; Liljas, A. Proteins Struct. Func. Genet. 1988, 4, 283.
25. (k) Mangani, S.; Hakansson, K. Eur. J. Biochem. 1992, 210, 867.
26. (l) Kumar, V.; Kannan, K. K. J. Mol. Biol. 1994, 241, 226.
27. (m) Mangani, S.; Liljas, A. J. Mol. Biol. 1993, 232, 9.
28. (n) Nair, S. K.; Ludwig, P. A.; Christianson, D. W. J. Am. Chem. Soc. 1994, 116, 3659.
29. (o) Smith, G. M.; Alexander, R. S.; Christianson, D. W.; McKeever, B. M.; Ponticello, G. S.; Springer, J. P.; Randall, W. C.; Baldwin, J. J.; Habecker, C. N. Protein Sci. 1994, 3, 118.
30. Briganti, F.; Mangani, S.; Scozzafava, A.; Vernaglione, G.; Supuran, C. T. J. Biol. Inorg. Chem. 1999, 4, 528.
31. Guerri, A.; Briganti, F.; Scozzafava, A.; Supuran, C. T.; Mangani, S. Biochemistry 2000, 39, 12391.
32. (a) Baughen, A. E. Can. Chem. Proc. Ind. 1944, 28, 805.
33. (b) Bann, B.; Miller, S. A. Chem. Rev. 1958, 58, 131.
34. (c) Hill, S. V.; Williams, A.; Longridge, J. L. J. Chem. Soc., Perkin Trans. 2 1984, 1009.
35. (d) von Michaud, H.; Goll, W.; Hammer, B.; von Seyerl, J.; Sturm, W.; Weiss, S.; Yungman, R. Chemiker-zeitung 1988, 10, 287.
36. (e) Pankratov, V. A.; Chesnokova, A. Z. Russ. Chem. Rev. 1989, 58, 879.
37. Kawauchi, S.; Tachibana, A.; Mori, M.; Shibusa, Y.; Yamabe, T. J. Mol. Struct. (TEOCHEM) 1994, 310, 255.
38. (a) Birk, M.; Winnewisser, M.; Cohen, E. J. Mol. Spectrosc. 1989, 136, 402.
39. (b) Jabs, W.; Winnewisser, M.; Belov, S. P.; Lewen, F.; Maiwald, F.; Winnewisser, G. Mol. Phys. 1999, 97 (1-2), 213.
40. Koput, J.; Jabs, W.; Winnewisser, M. Chem. Phys. Lett. 1998, 295, 462.
41. Torrie, B. H.; Vondreele, R.; Larson, A. C. Mol. Phys. 1992, 76, 405.
42. Nguyen, M. T.; Raspoet, G.; Vanquickenborne, L. G. J. Chem. Soc., Perkin Trans. 1999, 2, 813.
43. Lewis, M.; Glaser, R. J. Am. Chem. Soc. 1998, 120, 8541.
44. Møller, C.; Plesset, M. S. Phys. Rev. 1934, 46, 618.
45. Pople, J. A.; Krishnan, R.; Schlegel, H. B.; Binkey, J. S. Theoretical Models Incorporating Electron Correlation. Int. J. Quantum Chem. Symp. 1976, 10, 1.
46. Parr, R. G.; Yang, W. In Density Functional Theory of Atoms and Molecules; Oxford University Press: New York, 1989.
47. Hariharan, P. C.; Pople, J. A. Mol. Phys. 1974, 27, 209.
48. Dunning, T. H., Jr. J. Chem. Phys. 1990, 92, 551.
49. (b) Wilson, A. K.; van Mourik, T.; Dunning, T. H., Jr. J. Mol. Struct. 1996, 388, 339.
50. (a) Becke, A. D. Phys. Rev. A 1988, 38, 3098.
51. (b) Becke, A. D. J. Chem. Phys. 1992, 96, 2155.
52. (c) Becke, A. D. J. Chem. Phys. 1993, 98, 5648.
53. (d) Stevens, P. J.; Devlin, F. J.; Chablowski, C. F.; Frisch, M. J. J. Phys. Chem. 1994, 98, 11623.
54. (a) Peng, C.; Schlegel, H. B. Isr. J. Chem. 1994, 33, 449.
55. (b) Peng, C.; Ayala, P. J.; Schlegel, H. B.; Frisch, M. J. J. Comput. Chem. 1996, 17, 49.
56. (a) Miertus, S.; Scrocco, E.; Tomasi, J. Chem. Phys. 1981, 55, 117.
57. (b) Miertus, S.; Tomasi, J. Chem. Phys. 1982, 65, 239.
58. (c) Cossi, M.; Barone, V.; Cammi, R.; Tomasi, J. Chem. Phys. Lett. 1996, 255, 327.
59. van Duijneveldt, F. B.; van Duijneveldt-van de Rijdt, J. G. C. M.; van Lenthe, J. H. Chem. Rev. 1994, 94, 1873.
60. (a) Reed, A. E.; Weinstock, R. B.; Weinhold, F. J. Chem. Phys. 1985, 83, 735.
61. (b) Reed, A. E.; Curtiss, L. A.; Weinhold, F. Chem. Rev. 1988, 88, 899.
62. (c) Foster, J. P.; Weinhold, F. J. Am. Chem. Soc. 1980, 102, 7211.
63. (d) Brunck, T. K.; Weinhold, F. J. Am. Chem. Soc. 1978, 101, 1700.
64. (e) Reed, A. E.; Weinhold, F. J. Chem. Phys. 1985, 83, 1736.
65. (f) Weinhold, F.; Carpenter, J. E. In The Structure of Small Molecules and Ions, Plenum: New York, 1988; p 227.
66. (a) Curtiss, L. A.; Jones, C.; Trucks, G. W.; Raghavachari, K.; Pople, J. A. J. Chem. Phys. 1990, 93, 2537.
67. (b) Curtiss, L. A.; Jones, C.; Raghavachari, K.; Pople, J. A. J. Chem. Phys. 1991, 94, 7221.
68. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Zakrzewski, V. G.; Montgomery, J. A., Jr.; Stratmann, R. E.; Burant, J. C.; Dapprich, S.; Millam, J. M.; Daniels, A. D.; Kudin, K. N.; Strain, M. C.; Farkas, O.; Tomasi, J.; Barone, V.; Cossi, M.; Cammi, R.; Mennucci, B.; Pomelli, C.; Adamo, C.; Clifford, S.; Ochterski, J.; Petersson, G. A.; Ayala, P. Y.; Cui, Q.; Morokuma, K.; Malick, D. K.; Rabuck, A. D.; Raghavachari, K.; Foresman, J. B.; Cioslowski, J.; Ortiz, J. V.; Stefanov, B. B.; Liu, G.; Liashenko, A.; Piskorz, P.; Komaromi, I.; Gomperts, R.; Martin, R. L.; Fox, D. J.; Keith, T.; Al-Laham, M. A.; Pang, C. Y.; Nanayakkara, A.; Gonzalez, C.; Challacombe, M.; Gill, P. M. W.; Johnson, B. G.; Chen, W.; Wong, M. W.; Andres, J. L.; Head-Gordon, M.; Replogle, E. S.; Pople, J. A. Gaussian 98, revision A.7; Gaussian, Inc.: Pittsburgh, PA, 1998.
69. Lynch, B. J.; Truhlar, D. G. J. Chem. Phys. A 2001, 105, 2936.
70. Hamprecht, F. A.; Cohen, A. J.; Tozer, D. J.; Handy, N. C. J. Chem. Phys. 1998, 109, 6264.
71. Amos, R. D.; Alberts, I. L.; Andrews, J. S.; Colwell, S. M.; Handy, N. C.; Jayatilaka, D.; Knowles, P. J.; Kobayashi, R.; Koga, N.; Laidig, K. E.; Maslen, P. E.; Murray, C. W.; Rice, J. E.; Sanz, J.; Simandiras, E. D.; Stone, A. J.; Su, M.-D. CADPAC, The Cambridge Analytic Derivatives Package, Issue 6, Cambridge 1995.
72. (a) Hohenberg, P.; Kohn, W. Phys. Rev. 1964, B864-B871, 136.
73. (b) Kohn, W.; Sham, L. J. Phys. Rev. 1965, A1133-A1138, 140.
74. (c) Slater, J. C. In Quantum Theory of Molecules and Solids. Vol. 4: The Self-Consistent Field for Molecular and Solids; McGraw-Hill: New York, 1974.
75. Vosko, S. H.; Wilk, L.; Nusair, M. Can. J. Phys. 1980, 58, 1200.
76. Lee, C.; Yang, W.; Parr, R. G. Phys. Rev. B 1988, 37, 785.
77. Perdew, J. P. In Electronic Structure of Solids; Ziesche, P., Eschrig, H., Eds.; Akademie Verlag: Berlin, 1991; p 11.
78. Adamo, C.; Barone, V. Chem. Phys. Lett. 1997, 274, 242.
79. Perdew, J. P. Phys. Rev. B 1986, 33, 8822.
80. Becke, A. D. J. Chem. Phys. 1997, 107, 8554.
81. 1. The Cartesian coordinates of the optimized geometries are given in the Supporting Information.