Effect of external electric field on aziridinium ion intermediate: A DFT study

Computational and Theoretical Chemistry

Volumn 976, Issue 1-3, 2011, Pages 60-67

  Neog, Babul ^a   Sarmah, Nabajit ^a   Kar, Rahul ^b   Bhattacharyya, Pradip Kr ^a  

^a ARYA VIDYAPEETH COLLEGE   (India)

^b DIBRUGARH UNIVERSITY   (India)

Author keywords

Aziridinium ion; DFT based reactivity descriptors; DNA alkylation; Electric field; Maximum hardness principle

Indexed keywords

EID: 84555218465     PISSN: 2210271X     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.comptc.2011.08.002     Document Type: Article

References (57)

1. Rajski S.R., Williams R.M. Chem. Rev. 1998, 98:2723-2795.
2. Molecular Aspects of Anti-cancer Drug Action 1994, Verlag Chemie, Weinheim. S. Neidle, M. Waring (Eds.).
3. Haskel C.M. Cancer Treatment 1990, Saunders, Philadelphia. second ed.
4. Gilman A., Philips F.S. Science 1946, 103:409-436.
5. Kohn K.W. Anticancer Drugs 1989, INSERM, John Libbley Eurotext, London, Paris. H. Tapiero, J. Robert, T.J. Lampidis (Eds.).
6. Sanderson B.J., Shield A. J. Mutat. Res. 1996, 355:41-57.
7. Noll D.M., Mason T.M., Miller P.S. Chem. Rev. 2006, 106:277-301.
8. Rink S.M., Solomon M.S., Taylor M.J., Sharanabasava R.B., McLaughlin L.W., Hopkins P.B. J. Am. Chem. Soc. 1993, 115:2551-2557.
9. Calabresi P., Parks R.E. The Pharmacological Basis of therapeutics 1985, Macmillan, New York. A. Gilman, L.S. Goodman, T.W. Raol, F. Murad (Eds.).
10. Singer B. Nature 1976, 264:333-339.
11. Beranek D.T., Weis C.C., Swenson D.H. Carcinogenisis 1980, 1:595-606.
12. Pullman A. Chemical Carcinogenics, Part A 1974, Marcel Dekker, New York. P.O.P. Ts'o, J.A.D. Paolo (Eds.).
13. Pullman B. Quantum Chemistry in Biomolecular Science 1981, The New York Academy of Science, New York. H. Weinsteins, J.P. Green (Eds.).
14. Bauer G.B., Provirk L.F. Nucleic Acid Res. 1997, 25:1211-1218.
15. Dilger J.P., McLaughlin S.G.A., McIntosh T.J., Simon S.A. Science 1979, 206:1196-1198.
16. Cook H.F. British J. Appl. Phys. 1951, 2:295-300.
17. Cook H.F. Nature 1951, 168:247-248.
18. Schlecht P., Mayer A., Hettner G., Vogel H. Biopolymer 1969, 7:963-974.
19. Lehninger Principles of Biochemistry 2008, W.H. Freeman and Co., New York. fifth ed.
20. Bhattacharyya P.K., Kar R. Comput. Theor. Chem. 2011, 967:5-11.
21. Parr R.G, Yang W. Density Functional Theory of Atoms and Molecules 1989, Oxford University Press, New York.
22. Chandra A.K., Nguyen M.T. Faraday Discus. 2007, 135:191-201.
23. Molteni G., Ponti A. Chem. Eur. J. 2003, 9:2770-2774.
24. Roy R.K. J. Phys. Chem. A 2003, 107:397-404.
25. Nguyen H.M.T., Peeters J., Nguyen M.T., Chandra A.K. J. Phys. Chem. A 2004, 108:484-489.
26. Melin J., Aparicio F., Subramanian V., Galvan M., Chattaraj P.K. J. Phys. Chem. A 2004, 108:2487-2491.
27. Shetty S., Kar R., Kanhere D.G., Pal S. J. Phys. Chem. A 2006, 110:252-256.
28. Mineva T. J. Mol. Struct. Theochem 2006, 762:79-86.
29. Romero M.L., Mendez F. J. Phys. Chem. A 2003, 107:5874-5875.
30. Anderson J.S.M., Melin J., Ayers P.W. J. Chem. Theory Comput. 2007, 3:375-389.
31. Geerlings P., De Proft F., Langenaekar W. Chem. Rev. 2003, 103:1793-1873.
32. Chattaraj P.K., Sarkar U., Roy D.R. Chem Rev 2006, 106:2065-2091.
33. Roy R.K., Saha S. Annu. Rep. Prog. Chem. Sect. C: Phys. Chem. 2010, 106:118-162.
34. Vijayaraj R., Subramanian V., Chattaraj P.K. J. Chem. Theory Comput. 2009, 5:2744-2753.
35. Chattaraj P.K., Sengupta S. J. Phys. Chem. 1996, 100:16126-16130.
36. Chattaraj P.K., Sengupta S. J. Phys. Chem. A 1997, 101:7893-7900.
37. Aoiz F.J., Friedrich B., Herrero V.J., Sáez Rábanos V., Verdasco J.E. Chem. Phys. Lett. 1998, 289:132-140.
38. Karlberg G.S., Rossmeisl J., Nørskov J.K. Phys. Chem. Chem. Phys. 2007, 9:5158-5161.
39. Parthasarathi R., Subramanian V., Chattaraj P.K. Chem. Phys. Lett. 2003, 382:48-56.
40. Kramer K.H., Bernstein R.B. J. Chem. Phys. 1964, 40:200-203.
41. Brooks P.R., Jones M.E. J. Chem. Phys. 1966, 45:3449-3450.
42. Abronin A., Vorontsova I.K., Mikheikin I.D. Chem. Phys. Lett. 2003, 368:523-526.
43. Gevirzman R., Kozirovski J. J. Chem. Soc. Faraday Trans. 1972, 2(68):1699-1708.
44. Gevirzman R., Kozirovski J., Folman N. Trans. Faraday Soc. 1969, 65:2206-2214.
45. Kar R., Chandrakumar K.R.S., Pal S. J. Phys. Chem. A 2007, 111:375-383.
46. Kar R., Pal S. Theor. Chem. Acc. 2008, 120:375-383.
47. Kar R., Pal S. Int. J. Quant. Chem. 2009, 110:1642-1647.
48. Kar R., Pal S. External field and chemical reactivity. Chemical Reactivity: A Density Functional View 2008, 363. Taylor & Fransis, CRC Press, (Chapter 25). P.K. Chattaraj (Ed.).
49. Saban K.V., Thomas J., Varughese P.A., Varghese G. Cryst. Res. Technol. 2002, 37:1188-1199.
50. Methods in Molecular Medicine 2000, Humana Press, Totowa, NJ. M.J. Jaroszeski, R. Heller, R. Gilbert (Eds.).
51. Parr R.G., Donnelly R.A., Levy M., Palke W.E. J. Chem. Phys. 1978, 68:3801-3807.
52. Parr R.G., Pearson R.G. J. Am. Chem. Soc. 1983, 105:7512-7516.
53. Pearson R.G. J. Am. Chem. Soc. 1985, 107:6801-6806.
54. Parr R.G., Szentpaly L.V., Liu S. J. Am. Chem. Soc. 1999, 121:1922-1924.
55. Becke A.D. J. Chem. Phys. 1993, 98:5648-5652.
56. Lee C., Yang W., Parr R.G. Phys. Rev. B 1988, 37:785-789.
57. Gaussian 09, Revision B.01, M.J. Frisch, G.W. Trucks, H.B. Schlegel, G.E. Scuseria, M.A. Robb, J.R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G.A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H.P. Hratchian, A.F. Izmaylov, J. Bloino, G. Zheng, J.L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J.A. Montgomery, Jr., J.E. Peralta, F. Ogliaro, M. Bearpark, J.J. Heyd, E. Brothers, K.N. Kudin, V.N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J.C. Burant, S.S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J.M. Millam, M. Klene, J.E. Knox, J.B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R.E. Stratmann, O. Yazyev, A.J. Austin, R. Cammi, C. Pomelli, J.W. Ochterski, R.L. Martin, K. Morokuma, V.G. Zakrzewski, G.A. Voth, P. Salvador, J.J. Dannenberg, S. Dapprich, A.D. Daniels, O. Farkas, J.B. Foresman, J.V. Ortiz, J. Cioslowski, D.J. Fox, Gaussian Inc., Wallingford, CT, 2010.