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Dergiler / Turkish Computational and Theoretical Chemistry / 2026 / Volume: 1 Issue: 1

Metal-mediated thymine base pair complexes: A DFT study

Ayhan Üngördü
Nurten Tezer
Sayfa
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Yayın Tarihi
2017-06-15
DOI
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In nanoworld, this study is expected to be shown the way for future practical applications.

📌 3 Maddede Bu Makale

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Amaç & Hipotez:The most stable of thymine-metal-thymine complexes and their geometries were determined.
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Temel Bulgular & Veri:Method was used density functional theory, B3LYP.
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Sonuç & Katkı:In nanoworld, this study is expected to be shown the way for future practical applications.
🔬Tür:Research Article
📍Kapsam:Genişletilmiş Akademik Örneklem
⚙️Değişkenler:electrical conductivity · nanowires · metal-DNA

Abstract

The most stable of thymine-metal-thymine complexes and their geometries were determined. Method was used density functional theory, B3LYP. The calculations of systems containing C, H, N, O were described by the standard 6–311++G(d,p) basis set and for transition metals standard LANL2DZ basis set were used. E gap energy values of complexes were calculated by Chemissian program. Metal-mediated thymine base pair complexes which will used as nanowires in nanotechnology were predicted. In nanoworld, this study is expected to be shown the way for future practical applications.

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Bu Makaleye Atıf Yap

Üngördü, A., Tezer, N. (2017). Metal-mediated thymine base pair complexes: A DFT study. Turkish Computational and Theoretical Chemistry, Volume: 1 Issue: 1. https://ajindex.com/articles/1554931

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Kaynakça (46)

  1. L. Berti, G. A. Burley, Nature nanotechnology 2008, 3, 81.
  2. (a) E. Braun, Y. Eichen, U. Sivan, G. Ben-Yoseph, Nature 1998, 391, 775. b) J. Richter, M. Mertig, W. Pompe, I. Mnch, H. K. Schackert, Appl. Phys. Lett. 2001, 78, 536. c) L. Berti, A. Alessandrini, P. Facci, J. Am. Chem. Soc. 2005, 127, 11216. (d) G. Maubach, D. Born, A. Csa´ki, W. Fritzsche, Small 2005, 1, 619.
  3. J. V. Burda, J. Ŝponer, P. Hobza, J. Phys. Chem. 1996, 100, 7250.
  4. J. V. Burda, J. Ŝponer, J. Leszczynski, P. Hobza, J. Phys. Chem. B 1997, 101, 9670.
  5. L. Rulisek, J. Ŝponer, J. Phys. Chem. B 2003, 107, 1913.
  6. M. Noguera, J. Bertran, M. Sodupe, J. Phys. Chem. A 2004, 108, 333.
  7. R. Di Felice, A. Calzolari, H. Y. Zhang, Nanotechnology. 2004, 15, 1256.
  8. M. Fuentes-Cabrera, B. G. Sumpter, J. E. Ŝponer, J. Ŝponer, L. Petit, J. C. Wells, J. Phys. Chem. B 2007, 111, 870.
  9. S. S. Alexandre, J. M. Soler, L. Seijo, F. Zamora, Phys. Rev. B 2006, 73, 205112.
  10. M. Noguera, V. Branchadell, E. Costantino, R. Ríos-Font, M. Sodupe, L. Rodríguez-Santiago, J. Phys. Chem. A 2007, 111, 9823.
  11. Y. Takezawa, M. Shionoya, Acc. Chem. Res. 2012, 45, 2066.
  12. K. Tanaka, M. Shionoya, J. Org. Chem. 1999, 64, 5002.
  13. a) S. S. Mallajosyula, S. K. Pati, Angew. Chem. 2009, 121, 5077; Angew. Chem. Int. Ed. 2009, 48, 4977. b) G. H. Clever, S. J. Reitmeier, T. Carell, O. Schiemann, Angew. Chem. 2010, 122, 5047; Angew. Chem. Int. Ed. 2010, 49, 4927.
  14. D. Porath, G. Cuniberti, R. Di Felice, Top. Curr. Chem. 2004, 237, 183.
  15. M. Di Ventra, M. Zwolak, American Scientific Publishers, 2004, 2, 475.
  16. R. G. Endres, D. L. Cox, R. R. P. Singh, Rev. Mod. Phys. 2004, 76, 195.
  17. S. S. Mallajosyula, S. K. Pati, J. Phys. Chem. Lett. 2010, 1, 1881.
  18. P. U. Civcir, J. Mol. Struct. 2000, 532, 157.
  19. M. Orozco, B. Hernandez, F. Luque, J. Phys. Chem. B 1998, 102, 5228.
  20. a) Y. Miyake, H. Togashi, M. Tashiro, H. Yamaguchi, S. Oda, M. Kudo, Y. Tanaka, Y. Kondo, R. Sawa, T. Fujimoto, T. Machinami, A. Ono, J. Am. Chem. Soc. 2006, 128, 2172. b) Y. Tanaka, S. Oda, H. Yamaguchi, Y. Kondo, C. Kojima and A. Ono, J. Am. Chem. Soc. 2007, 129, 244. c) Y. Tanaka, H. Yamaguchi, S. Oda, Y. Kondo, M. Nomura, C. Kojima, A. Ono, Nucleosides Nucleotides Nucleic Acids 2006, 25, 613. d) Y. Tanaka, A. Ono, Dalton Trans. 2008, 4965.
  21. G. H. Clever, C. Kaul, T. Carell, Angew. Chem. 2007, 119, 6340; Angew. Chem. Int. Ed. 2007, 46, 6226.
  22. Y. Miyake, H. Togashi, M. Tashiro, H. Yamaguchi, S. Oda, M. Kudo, Y. Tanaka, Y. Kondo, R. Sawa, T. Fujimoto, T. Machinami, A. Ono, J. Am. Chem. Soc. 2006, 128, 2172.
  23. a)Y. Miyake, H. Togashi, M. Tashiro, H. Yamaguchi, S. Oda, M. Kudo, Y. Tanaka, Y. Kondo, R. Sawa, T. Fujimoto, T. Machinami, A. Ono, J. Am. Chem. Soc, 2006, 128, 2172. b) Y. Tanaka, S. Oda, H. Yamaguchi, Y. Kondo, C. Kojima, A. Ono, J. Am. Chem. Soc. 2007, 129, 244.
  24. Lippert, B. Coord. Chem. ReV. 2000, 200-202, 487-516.
  25. J. Ruiz, J. Lorenzo, L. Sanglas, N. Cutillas, C. Vicente, M. D. Villa, F. X. Avilés, G. López, V. Moreno, J. Pérez, D. Bautista, Inorg. Chem. 2006, 45, 6347.
  26. H. Engelking, B. Krebs, J. Chem. Soc., Dalton Trans. 1996, 2409.
  27. G. H. Clever, C. Kaul, T. Carell, Angew. Chem. Int. Ed. 2007, 46, 6226.
  28. a) J. S. Lee, L. J. P. Latimer, R. S. Reid, Biochem. Cell. Biol. 1993, 71, 162. b) P. Aich, S. L. Labiuk, L. W. Tari, L. J. T. Delbaere, W. J. Roesler, K. J. Falk, R. P. Steer, J. S. Lee, J. Mol. Biol. 1999, 294, 477.
  29. S. D. Wettig, C. Z. Li, Y. T. Long, H. B. Kraatz, Analytical Sciences 2003, 19, 23.
  30. J. S. Lee, L. J. P. Latimer, R. S. Reid, Biochem. Cell Biol. 1993, 71, 162.
  31. A. Rakitin, P. Aich, C. Papadopoulos, Y. Kobzar, A. S. Vedeneev, J. S. Lee, J. M. Xu, Phys. Rev. Lett. 2001, 86, 3670.
  32. F. Moreno-Herrero, P. Herrero, F. Moreno, J. Colchero, C. Gomez-Navarro, J. Gomez-Herrero, A. M. Baro, Nanotechnology 2003, 14, 128.
  33. B. Liu, A. J. Bard, C. Z. Li, H. B. Kraatz, J. Phys. Chem. B 2005, 109, 5193.
  34. G. Brancolini, R. Di Felice, J. Phys. Chem. B 2008, 112, 14281.
  35. G. Brancolini, R. Di Felice, J. Chem. Phys. 2011, 134, 205102.
  36. (a) A. Schaefer, H. Horn, R. Ahlrichs. J. Chem. Phys. 1992, 93, 2571. (b) P. J. Hay, W. R. Wadt.J. Chem. Phys. 1985, 82, 270. (c) P. J. Hay, W.R. Wadt. J. Chem. Phys. 1985, 82, 284. (d) P. J. Hay, W.R. Wadt. J. Chem. Phys. 1985, 82, 299.
  37. Gaussian 09, Revision D.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, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010.
  38. R. Dennington, T. Keith, J. Millam, GaussView, Version 5, Semichem Inc., Shawnee Mission, KS, 2009.
  39. L. V. Skripnikov, Chemissian V. 4.43, Visualization Computer Program, www.chemissian.com, 2016.
  40. M. M. Kerileng, M. N. Peter, F. A. Rachel, M. Gcineka, M. M. Stephen, N. Njagi, M. Milua, B. Priscilla, I. I. Emmanuel, Int. J. Electrochem. Sci. 2012, 7, 11859.
  41. Y. Cheng, S. H. Yang, C. Hsu, Chem. Rev. 2009, 109, 5868.
  42. A. Rakitin, P. Aich, C. Papadopoulos, Y. Kobzar, A. S.Vedeneev, J. S. Lee, J. M. Xu, Physical Review Letters 2001, 86, 3670.
  43. P. J. Dandliker, R. E. Holmin, J. K. Barton, Science 1997, 275, 1465.
  44. D. B. Hall, R. E. Holmin, J. K. Barton, Nature 1996, 382, 731.
  45. M. R. Arkin, E. D. A. Stemp, R. E. Holmlin, J. K. Barton, A. Hörmann, E. J. C. Olson, P. F. Barbara, et al., Science 1996, 273, 475.
  46. (a) A. Schaefer, H. Horn, R. Ahlrichs. J. Chem. Phys. 1992, 93, 2571. (b) P. J. Hay, W. R. Wadt.J. Chem. Phys. 1985, 82, 270. (c) P. J. Hay, W.R. Wadt. J. Chem. Phys. 1985, 82, 284. (d) P. J. Hay, W.R. Wadt. J. Chem. Phys. 1985, 82, 299.