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Determination of structural and electronic properties of [Ni(NQSC)2] and [Ni(NQTS)2] complexes with DFT method

Year 2013, Volume: 2 Issue: 2, 47 - 53, 01.02.2013

Abstract

– Nickel (II) complexes of ortho-naphthaquinone semicarbazone and thiosemicarbazone were studied theoretically. [Ni(NQSC)2] (1) and [Ni(NQTS)2] (2) complexes were synthesized and geometric parameters, vibrational frequencies and UV-VIS spectrum of mentioned complexes were obtained by Afrasiabi et al. in 2005 [1]. In this study, geometric parameters, vibrational spectrum, Transition Character (TC) analysis and UV-VIS spectrum were calculated as theoretically

References

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Year 2013, Volume: 2 Issue: 2, 47 - 53, 01.02.2013

Abstract

References

  • Z. Afrasiabi, E. Sinn, W. Lin, Y. Ma, C. Campana, S. Padhye, Journal of Inorganic Biochemistry 99 (2005) 1526 – 1531.
  • R. Boon, Antiviral Chem. Chemother., 8 (1997) 5 – 10.
  • C. Shipman, S. H. Smith, J. C. Drach, D. L. Klayman, Antiviral Res., 6 (1986) 197 – 2
  • A. S. Dobek, D. L. Klayman, E. T. Dickson, J. P. Scovill, C. N. Oster, Arzneim-Forsch 33 (1983) 1583 – 1591.
  • D. L. Klayman, J. P. Scovill, J. F. Bartosevich, C. J. Mason, J. Med. Chem., 22 (1979) 1367 – 73.
  • S. N. Pandeya, J. R. Dimmock, Pharmazie 48 (1993) 659 – 666.
  • A. G. Quiroga, C. N. Ranninger, Coordinat. Chem. Rev., 248 (2004) 119 – 133.
  • J. R. Dimmock, S. C. Vashishta, J. P. Stables, Eur. J. Med. Chem., 35 (2000) 241 – 249.
  • S. K. Sridhar, S. N. Pandeya, J. P. Stables, A. Ramesh, Eur. J. Med. Chem. 16 (2002) 129 – 132.
  • R. D. Dennington II, T.A. Keith, J.M. Millam, GaussView 5.0, Wallingford CT, (2009).
  • M. J. Frisch, G. W. Trucks, H. B. Schlegel, etc., Gaussian, Inc., Wallingford CT, (2009).
  • W. Kohn and L.J. Sham, Phys. Rev. A 137 (1965) 1697 – 1705.
  • A. D. Becke, J. Chem. Phys. 98 (1993) 5648 – 5652.
  • C. Lee, W. Yang and R. G. Parr, Phys. Rev. B, 37 (1988) 785 – 789.
  • P. J. Hay and W. R. Wadt, J. Chem. Phys., 82 (1985) 270 – 283.
  • D. Jacquemin, V. Wathelet, E. A. Perpète and C. Adamo, J. Chem. Theory Comput., 5 (2009) 2420 – 2435.
  • M. D. Halls, J. Velkovski, H. B. Schlegel, Theor. Chem. Acc., 105 (2001) 413 – 421.
  • P. Sinha, S. E. Boesch, C. M. Gu, R. A. Wheeler, A. K. Wilson, J. Phys. Chem. A, 108 (2004) 9213 – 9217.
  • M. P. Andersson, P. Uvdal, J. Phys. Chem. A, 109 (2005) 2937 – 2941.
  • Y. N. Panchenko, V. I. Pupyshev, C. W. Bock, J. Mol. Struct., 550 (2000) 495 – 504.
  • K. V. Berezin, V. V. Nechaev, T. V. Krivokhizhina, Opt. Spectrosc., 94 (2003) 357 – 3
There are 21 citations in total.

Details

Primary Language English
Journal Section Articles
Authors

Koray Sayin This is me

Duran Karakas This is me

Publication Date February 1, 2013
Published in Issue Year 2013 Volume: 2 Issue: 2

Cite

APA Sayin, K., & Karakas, D. (2013). Determination of structural and electronic properties of [Ni(NQSC)2] and [Ni(NQTS)2] complexes with DFT method. Journal of New Results in Science, 2(2), 47-53.
AMA Sayin K, Karakas D. Determination of structural and electronic properties of [Ni(NQSC)2] and [Ni(NQTS)2] complexes with DFT method. JNRS. February 2013;2(2):47-53.
Chicago Sayin, Koray, and Duran Karakas. “Determination of Structural and Electronic Properties of [Ni(NQSC)2] and [Ni(NQTS)2] Complexes With DFT Method”. Journal of New Results in Science 2, no. 2 (February 2013): 47-53.
EndNote Sayin K, Karakas D (February 1, 2013) Determination of structural and electronic properties of [Ni(NQSC)2] and [Ni(NQTS)2] complexes with DFT method. Journal of New Results in Science 2 2 47–53.
IEEE K. Sayin and D. Karakas, “Determination of structural and electronic properties of [Ni(NQSC)2] and [Ni(NQTS)2] complexes with DFT method”, JNRS, vol. 2, no. 2, pp. 47–53, 2013.
ISNAD Sayin, Koray - Karakas, Duran. “Determination of Structural and Electronic Properties of [Ni(NQSC)2] and [Ni(NQTS)2] Complexes With DFT Method”. Journal of New Results in Science 2/2 (February 2013), 47-53.
JAMA Sayin K, Karakas D. Determination of structural and electronic properties of [Ni(NQSC)2] and [Ni(NQTS)2] complexes with DFT method. JNRS. 2013;2:47–53.
MLA Sayin, Koray and Duran Karakas. “Determination of Structural and Electronic Properties of [Ni(NQSC)2] and [Ni(NQTS)2] Complexes With DFT Method”. Journal of New Results in Science, vol. 2, no. 2, 2013, pp. 47-53.
Vancouver Sayin K, Karakas D. Determination of structural and electronic properties of [Ni(NQSC)2] and [Ni(NQTS)2] complexes with DFT method. JNRS. 2013;2(2):47-53.


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