Spectroscopic investigation and density functional theory calculations of mercaptobenzothiazole and mercaptobenzimidazole ligands and their rhenium complexes


Four complexes containing the [Re(V)O]3+ core have been prepared by substitution on the precursors RO(citrate)2- and ReO(gluconate)2-. The complex [ReO(MBT)2OH] was obtained by reaction of the direct reduction of ReO4- using sodium borohydride as a reducing agent. Four complexes were character-ized by UV-Vis and IR spectrophotometer, elemental analyses, 1H-and 13C NMR spectroscopy, TG and DFT calculations.

Share and Cite:

AlHokbany, N. and AlJammaz, I. (2011) Spectroscopic investigation and density functional theory calculations of mercaptobenzothiazole and mercaptobenzimidazole ligands and their rhenium complexes. Open Journal of Inorganic Chemistry, 1, 23-32. doi: 10.4236/ojic.2011.12004.

Conflicts of Interest

The authors declare no conflicts of interest.


[1] Chattopadhyay, P., Chiu, Y.H., Lo, J.M., Chung, C.S., Lu, T.H. (2000). Synthesis and structural characterization of a Re(V) complex with 2N1S donor and radiochemical behavior of its Tcanalog. Appl. Radiat. Isot. 52, 217–223.
[2] Papagiannopoulou. D., Pirmettis .I. C., Pelecanou. M., Tsoukalas. Ch,. Raptopoulou. C.P., Terzis. A., Chiotellis. E and Papadopoulos. M. (2001) Synthesis and structural characterization of a novel Re[P][NN][S][SO] mixed ligand rhenium (III) complex. Inorg.Chim.Acta, 320, 174-177.
[3] Li . X-H., Tang. Z-X., and Zhang. X-Z. (2009) Molecular structure, IR spectra of 2-mercaptobenzothiazole and 2-mercaptobenzoxazole by density functional theory and ab initio Hartree–Fock calculations. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 74, 1, 168-173.
[4] Zhang.H., Dai. M., Qi.C., Li. B., Guo. X (2004) Synthesis, biodistribution and quantitative structure-activity relationship studies of new 99mTc labeled pseudo-peptide complexes. Appl.Radiat. Isot, 60, 643–651.
[5] Dhara. B., Chattopadhyay. P. (2005) New oxorhenium(V) complexes with 2N2S donor sets and radiochemical behavior of their technetium analogs. Appl .Radiat. Isot, 62,729-735.
[6] Bouziotis . P., Pirmettis .I., Pelecanou .M., Raptopoulou,. C. P., Terzis. A., Papadopoulos .M., and Chiotellis.E,, .(2001).Novel Oxorhenium and Oxotechnetium Complexes from an Aminothiol[NS]/Thiol[S] Mixed-Ligand System. Chem. Eur. J., 7(17).
[7] Gaussian 98 program ,Gaussian , Inc. Pittsburgh. PPA 15106 USA.
[8] Becke A. D, Pérez-Jordá. J. (1995) A density-functional study of van der Waals forces: rare gas diatomics. Chem. Phys. Lett., 233(1-2) 134-137.
[9] Parr, R. G., Liu .S. (2000) Homogeneities in density of various LDA energy functional. J.Mol. Struct: THEOCHEM, 501-502, 29-34.
[10] Hay. P.J., Chen. S.P., Voter. A.F,.Albers. R.C., Boring. A.M. (1989) Theoretical studies of grain boundaries in Ni3Al with boron or sulfur. Scripta Metall, 23(2) 217-222.
[11] Glendening. E.D, Reed., A.E,Carpenter .J.E and Weinhold. F, NBO (version 3.1).
[12] Casida. M.E..,in: J.M.Seminario (Ed); Recent Development and Applications in Modern Density Functional Theory, Theoretical and computational Chemistry, Vol.4, Elsevier Amsterdam, (1996).
[13] Machura ,B ., Kruszynski, R and Kusz, J (2008). Novel oxorhenium complexes with 2-(20-hydroxyphenyl)-2-benzothiazolinato ligand: X-ray studies, spectroscopic characterization and DFT calculations, Polyhedron. 27, 1679–1689.
[14] Machura, B., Kruszynski, R., Jaworska. M and Lodowski, P. (2005) Reactivity of [ReOX3(PPh3)2] complexes towards 1,4-diaminobenzene: X-ray structure and DFT calculations. Polyhydedron, 24, 1454-1460.
[15] Giglio. J, Rey. A., Cerecetto. H., Pirmettis. I., Papadopoulos. M., León. E., Monge. A. , López de Ceráin. A, Azqueta. A, , González. M., Fernández. M., Paolino. A. and León. A (2006) Design and evaluation of “3 + 1” mixed ligand oxorhenium and oxotechnetium complexes bearing a nitroaromatic group with potential application in nuclear medicine oncology.Eur. J. Med.Chem 41( 10) ,1144-1152.
[16] Machura, B., Kruszynski, R., Kusz., J. (2007) Polyhedron, 26, 1590-1596.
[17] Yatirajam .V., and Lakshmi Kantan .M., (2001) Synthesis and characterization of ReOCl3(DTO)2 and ReOCl3(MBT)2 complexes, Polyhedron ,2, 11, 1199-1200 .
[18] References and further reading may be available for this article. To view references and further reading y
[19] Pelecanou. M., Pirmettis. I. C., Nock. B. A., Papadopoulos. M., Chiotellis. E., Stassinopoulou C. I. (1998) Interaction of [ReO(SNS) (S)] and [99mTcO(SNS) (S)] mixed ligand complexes with glutathione: isolation and characterization of the product. Inorg.Chim. Acta 281, (2),148-152.
[20] Machura., B. (2005) Structural and spectroscopic properties of dinuclear rhenium complexes containing (ReO)2(μ-O) core Coordination Chemistry Reviews , 249, 5-6,591-612.
[21] Machura, B.; Penczek, R .; Kruszynski., (2007) Reactivity of [ReOX3(PPh3)2] complexes towards pyridazine. X-ray structures of [{ReOCl2}2(μ-O)(μ-pyd)2] ? C6H6 and [{ReOBr2}2(μ-O)(μ-pyd)2] ? CH3CN, and DFT calculations for [{ReOCl2}2(μ-O)(μ-pyd)2] Polyhedron, 26, 13, 3054-3062.
[22] Braband. H., Miroslavov. A.E., Lumpov. A.A., Sidorenko. G.V,, Levitskaya. E.M,. Gorshkov. N.I, Suglobov. D.N., Alberto. R,. Gurzhiy. V.V., Krivovichev. S.V and Tananaev I.G. (2008) Complexes of technetium (I) (99Tc, 99mTc) pentacarbonyl core with π-acceptor ligands (tert-butyl isocyanide and triphenylphosphine). J.Organometal Chem, 693,4-10.

Copyright © 2023 by authors and Scientific Research Publishing Inc.

Creative Commons License

This work and the related PDF file are licensed under a Creative Commons Attribution 4.0 International License.