Ab initio and DFT calculations on 2-aminopyrimidine, 2-amino-4,6- dichloropyrimidine, and their dimers

Bulletin of the Chemical Society of Japan

Volumn 80, Issue 2, 2007, Pages 307-315

  Hasanein, Ahmed Abd El Gawad ^a   El aziz Sr , Samir Abd ^a  

^a Alexandria University Faculty Of Science   (Egypt)

Author keywords

[No Author keywords available]

Indexed keywords

DERIVATIVES; DIMERS; HYDROGEN BONDS; MOLECULAR STRUCTURE; PROBABILITY DENSITY FUNCTION; SET THEORY;

COUNTERPOISE METHOD; EXTENDED BASIS SETS; H-BOND ENERGIES; PYRIMIDINE DERIVATIVES;

AMINES;

DIMER; PYRIMIDINE DERIVATIVE;

AB INITIO CALCULATION; ARTICLE; DENSITY FUNCTIONAL THEORY; ENERGY; HYDROGEN BOND; MOLECULAR DYNAMICS; MOLECULAR INTERACTION;

EID: 33847094670     PISSN: 00092673     EISSN: 13480634     Source Type: Journal    
DOI: 10.1246/bcsj.80.307     Document Type: Article

References (61)

1. B. Pullman, A. Pullman, Adv. Heterocycl. Chem. 1971, 13, 77.
2. M. D. Topal, J. R. Fresco, Nature 1976, 263, 285;
3. 1976, 263, 289.
4. a) G. Lauer, W. Schäfer, A. Schweig, Tetrahedron Lett. 1975, 16, 3939.
5. b) D. Dougherty, K. Wittel, J. Meeks, S. P. McGlynn, J. Am. Chem. Soc. 1976, 98, 3815.
6. M. Fujii, T. Tamura, N. Mikami, M. Ito, Chem. Phys. Lett. 1986, 126, 583.
7. R. C. Lord, G. J. Thomas, Spectrochim. Acta, Part A 1967, 23, 2551.
8. R. D. Brown, P. D. Godfrey, D. McNaughton, A. P. Pierlot, J. Am. Chem. Soc. 1988, 110, 2329.
9. A. A. Hasanein, G. M. El-Subruiti, G. O. Younes, M. H. Sroor, J. Solution Chem. 2004, 33, 1481.
10. Y. Tsuchiya, M. Fujii, M. Ito, J. Phys. Chem. 1988, 92, 1760.
11. M. Kubota, T. Kobayashi, J. Electron Spectrosc. Relat. Phenom. 1996, 82, 61.
12. S. Chin, I. Scot, K. Szczepaniak, W. B. Person, J. Am. Chem. Soc. 1984, 106, 3415.
13. a) T. J. Zielinski, D. L. Breen, R. Rein, J. Am. Chem. Soc. 1978, 100, 6266.
14. b) M. J. Scanlan, I. H. Hillier, J. Am. Chem. Soc. 1984, 106, 3737.
15. c) U. J. Norinder, THEOCHEM 1987, 151, 259.
16. a) J. S. Kwiatkowski, R. J. Bartlett, W. B. Person, J. Am. Chem. Soc. 1988, 110, 2353.
17. b) I. R. Gould, N. A. Burton, R. J. Hall, I. H. Hillier, THEOCHEM 1995, 331, 147.
18. a) J. Leszczynski, J. Phys. Chem. 1992, 96, 1649.
19. b) A. Leś, L. Adamowicz, J. Phys. Chem. 1990, 94, 7021.
20. a) M. Monshi, K. Al-Farhan, S. Al-Resayes, A. Ghaith, A. A. Hasanein, Spectrochim. Acta, Part A 1997, 53, 2669.
21. b) L. Paglieri, G. Corongin, D. A. Estrin, Int. J. Quantum Chem. 1995, 56, 615.
22. O. V. Shishkin, J. Mol. Struct. 1998, 447, 1.
23. D. Leitner, W. Schröder, K. Weisz, J. Am. Chem. Soc. 1998, 120, 7123.
24. G. E. Plum, K. J. Breslauer, J. Mol. Biol. 1995, 248, 679.
25. M. Orozco, B. Hernández, F. J. Luque, J. Phys. Chem. B 1998, 102, 5228.
26. C. Colominas, F. J. Luque, M. Orozco, J. Am. Chem. Soc. 1996, 118, 6811.
27. P. Hobza, J. Šponer, Chem. Rev. 1999, 99, 3247.
28. Y. Podolyan, Y. V. Rubin, J. Leszczynski, J. Phys. Chem. A 2000, 104, 9964.
29. L. Gorb, Y. Podolyan, J. Leszczynski, THEOCHEM 1999, 487, 47.
30. N. U. Zhanpeisov, J. Šponer, J. Leszczynski, J. Phys. Chem. A 1998, 102, 10374.
31. M. Orozco, F. J. Luque, J. Am. Chem. Soc. 1995, 117, 1378.
32. B. Hernández, F. J. Luque, M. Orozco, J. Org. Chem. 1996, 61, 5964.
33. C. Alhambra, F. J. Luque, J. Estelrich, M. Orozco, J. Org. Chem. 1995, 60, 969.
34. G. Fogarasi, J. Mol. Struct. 1997, 413-414, 271.
35. J. Leszczynski, J. Phys. Chem. 1992, 96, 1649.
36. J. Leszczynski, J. Phys. Chem. A 1998, 102, 2357.
37. R. Kobayashi, J. Phys. Chem. A 1998, 102, 10813.
38. J. Leszczynski, in The Encyclopedia of Computational Chemistry, ed. by P. V. R. Schelyer, N. L. Allinger, T. Clark, J. Gasteiger, P. A. Kollman, H. F. Schaefer, P. R. Schreiner, John Wiley & Sons, Chichester, 1998.
39. F. J. Luque, J. M. López-Bes, J. Cemel?́, M. Aróztegui, M. Orozco, Theor. Chem. Acc. 1997, 96, 105.
40. G. C. Shields, C. A. Laughton, M. Orozco, J. Am. Chem. Soc. 1997, 119, 7463.
41. a) P. Hobza, R. Zahradnik, Chem. Rev. 1988, 88, 871.
42. b) J. Šponer, J. Leszczyński, P. Hobza, J. Phys. Chem. 1996, 100, 5590.
43. c) P. Hobza, J. Šponer, M. Polášek, J. Am. Chem. Soc. 1995, 117, 792.
44. M. Rueda, F. J. Luque, J. M. López, M. Orozco, J. Phys. Chem. A 2001, 105, 6575.
45. S. Al-Resayes, K. Al-Farhan, M. Monshi, A. A. Hasanein, J. Indian Chem. Soc. 1998, 75, 506.
46. C. Lee, W. Yang, R. G. Parr, Phys. Rev. B 1988, 37, 785.
47. M. J. Frisch, G. W. Trucks, H. B. Schlegel, P. M. W. Gill, B. G. Johnson, M. A. Robb, J. R. Cheeseman, T. Keith, G. A. Petersson, J. A. Montgomery, Jr., K. Raghavachari, M. A. Al-Laham, V. G. Zakrzewski, J. V. Ortiz, J. B. Foresman, J. Cioslowski, B. B. Stefanov, A. Nanayakkara, M. Challacombe, C. Y. Peng, P. Y. Ayala, W. Chen, M. W. Wong, J. L. Andres, E. S. Replogle, R. Gomperts, R. L. Martin, D. J. Fox, J. S. Binkley, D. J. Defress, J. Baker, J. J. P. Stewart, M. Head-Gordon, C. Gonzalez, J. A. Pople, Gaussian 94 (Rev. E.3), Gaussian Inc., Pittsburgh, PA, 1995.
48. S. F. Boys, F. Bernardi, Mol. Phys. 1970, 19, 553.
49. J. G. C. M. van Duijneveldt-van de Rijdt, F. B. van Duijneveldt, J. Mol. Struct. 1982, 89, 185.
50. Tables of Interatomic Distances and Configuration of Ions, and Supplement, Special Publication No. 18, The Chemical Society, London, 1965.
51. C. J. B. Clews, W. Cochran, Acta Crystallogr. 1948, 1, 4.
52. C. J. B. Clews, W. Cochran, Acta Crystallogr. 1949, 2, 46.
53. D. Voet, A. Rich, The Crystal Structure of Purines, Pyrimidines and Their Intermolecular Complexes in Progress in Nucleic Acid Research and Molecular Biology, ed. by J. N. Davidson, W. E. Cohn, Acad. Press, New York, 1970, Vol. 10, pp. 183-265.
54. A. A. El-Azhary, H. U. Suter, J. Phys. Chem. 1996, 100, 15056.
55. B. G. Johnson, P. M. W. Gill, J. A. Pople, J. Chem. Phys. 1993, 98, 5612.
56. J. Catalán, J. L. G. dePaz, J. Mol. Struct. 1997, 401, 189.
57. P. Bultinck, A. Goeminne, Van de Vondel, THEOCHEM 1999, 467, 211.
58. P. Bultinck, C. Van Alsenoy, A. Goeminne, Van de Vondel, J. Phys. Chem. A 2000, 104, 11801.
59. P. Bultinck, C. Van Alsenoy, A. Goeminne, Van de Vondel, J. Phys. Chem. A 2001, 105, 9203.
60. V. E. Borisenko, S. A. Krekov, M. A. Niyazova, A. Koll, P. Lipkowski, Vib. Spectrosc. 2005, 37, 97.
61. D. V. Subbaiah, M. S. Sastry, V. Ramamurthy, THEOCHEM 1982, 87, 105.