DFT/TD-DFT study on the spectroscopic properties of zinc(II), nickel(II), and palladium(II) metal complexes with a thiourea derivative
Main Article Content
Abstract
The geometries, electronic structures, and spectral properties of three metal complexes Zn(C10H12N3OS)2 (1), Ni(C10H12N3OS)2 (2) and Pd(C10H12N3OS)2 (3) with N-2-pyridinylmorpholine-4-carbothioamide as a ligand were investigated by means of the DFT (density functional theory) and TD-DFT (time-dependent density functional theory) methods. Complex 1 has a distorted tetrahedral geometry, while complexes 2 and 3 present a distorted square-planar coordination environment. In the simulated range, the spectrum of complex 1 has five obvious absorption peaks and one of them has the strongest intensity. The latter two complexes have one more absorption peak and a shoulder with similar intensity. Moreover, the strongest peak of complexes 2 and 3 is blue-shifted as compared with that of complex 1.
Downloads
Metrics
Article Details
Authors retain copyright and grant the journal right of first publication with the work simultaneously licensed under a Creative Commons Attribution license 4.0 that allows others to share the work with an acknowledgement of the work's authorship and initial publication in this journal.
References
H. Arslan, N. Duran, N. O. Sahin, N. Kulcu, Asian J. Chem. 18 (2006) 1710
T. K. Venkatachalam, C. Mao, F. M. Uckun, Bioorg. Med. Chem. 12 (2004) 4275
S. Saeed, N. Rashid, M. Ali, R. Hussain, Eur. J. Chem. 1 (2010) 200
J. Madarász, P. Bombicz, M. Okuya, S. Kaneko, Solid State Ionics 141 (2001) 439
N. Selvakumarana, N. S. P. Bhuvaneshb, A. Endoc, R. Karvembu, Polyhedron 75 (2014) 95
S. I. Orysyk, V. V. Bon, V. I. Pekhnyo, Y. L. Zborovskii, V. V. Orysyk, M. V. Vovk, Polyhedron 38 (2012) 15
Y. Zhao, D. G. Truhlar, Theor. Chem. Acc. 120 (2008) 215
A. D. Becke, J. Chem. Phys. 98 (1993) 5648
C. Lee, W. Yang, R. G. Parr, Phys. Rev., B 37 (1988) 785
J. P. Perdew, J. A. Chevary, S. H. Vosko, K. A. Jackson, M. R. Pederson, D. J. Singh, C. Fiolhais, Phys. Rev., B 46 (1992) 6671
W. R. Wadt, P. J. Hay, J. Chem. Phys. 82 (1985) 284
P. J. Hay, W. R. Wadt, J. Chem. Phys. 82 (1985) 299
Š. Miertus, E. Scrocco, J. Tomasi, Chem. Phys. 55 (1981) 117
O. V. Gritsenko, P. R. T. Schipper, E. J. Baerends, Chem. Phys. Lett. 302 (1999) 199
O. V. Gritsenko, P. R. T. Schipper, E. J. Baerends, Int. J. Quantum Chem. 76 (2000) 407
Amsterdam density functional program, Theoretical Chemistry, Vrije Universiteit, Ams¬terdam, http://www.scm.com
G. Velde, F. M. Bickelhaupt, E. J. Baerends, C. F. Guerra, S. J. A. Gisbergen, J. G. Snijders, T. Ziegler, J. Comput. Chem. 22 (2001) 931
X. H. Yu, N. Wang, H. Q. He, L. Wang, Spectrochim. Acta, A 122 (2014) 283
S. D. Yeole, S. R. Gadre, J. Chem. Phys. 132 (2010) 094102-1
P. Manna, S. K. Seth, A. Das, J. Hemming, R. Prendergast, M. Helliwell, S. R. Chou-dhury, A. Frontera, S. Mukhopadhyay, Inorg. Chem. 51 (2012) 3557
P. Kar, R. Biswas, M. G. B. Drew, A. Frontera, A. Ghosh, Inorg. Chem. 51 (2012) 1837
X. H. Yu, Y. X. Zhang, J. L. Zhang, H. Q. He, L. Wang, J. Electron Spectrosc. Relat. Phenom. 192 (2014) 7.