Year 2013,
Volume: 2 Issue: 2, 54 - 59, 01.02.2013
Abstract
– Tris(2-benzimidazolylmethyl)aminepicolinatocobalt (II), [Co(ntb)(pic)]+, complex were studied theoretically. [Co(ntb)(pic)]+complex ion were synthesized and geometric parameters, vibration frequencies and UV-VIS spectrum were obtained by Nie et al. in 2010 [1]. In this study, optimized geometric parameters, vibrational spectrum, Molecular Orbital (MO) character analysis, Transition Character (TC) analysis and UV-VIS spectrum were calculated. The correlations between theoretical and experimental results were investigated
Keywords
References
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Year 2013,
Volume: 2 Issue: 2, 54 - 59, 01.02.2013
Abstract
References
- N. Feng-Mei, L. Fei, S. Wen-Yu and C. Jing, Journal of Coordination Chemistry, 63 (2010) 1348-1357.
- X. Yin, C. Lin, Z. Zhou, W. Chen, S. Zhu, H. Lin, X. Su and Y. Chen, Transition Met. Chem., 24 (1999) 537 – 540.
- A. R. Shatzman and D. J. Kosman, Arch. Biochem. Biophys., 194 (1979) 226 – 235.
- L. K. Thompson, B. S. Ramanswamy and E. A. Seymour, Can. J. Chem., 55 (1977) 878 – 888.
- 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, (2010).
- 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 – 360.
- H. Xiao-Ying, L. Juan-Xiao and F. Ji-Kang, Chinese Journal of Chemistry, 25 (2007) 1370 – 1378.
There are 17 citations in total.
Details
| Primary Language | English |
|---|---|
| Journal Section | Articles |
| Authors | |
| Publication Date | February 1, 2013 |
| Published in Issue | Year 2013 Volume: 2 Issue: 2 |