A theoretical study of the structural and electronic properties of some titanocenes using DFT, TD-DFT, and QTAIM
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ORIGINAL RESEARCH
A theoretical study of the structural and electronic properties of some titanocenes using DFT, TD-DFT, and QTAIM Aymard Didier Tamafo Fouegue 1
&
Jean Hubert Nono 2 & Nyiang Kennet Nkungli 3 & Julius Numbonui Ghogomu 3,4
Received: 6 May 2020 / Accepted: 1 September 2020 # Springer Science+Business Media, LLC, part of Springer Nature 2020
Abstract Titanocenes are gradually proven to possess good anticancer activity. In this paper, we present a theoretical study of some properties of six promising anticancer titanocenes synthesized by the Tacke research group. The structural and electronic properties of the complexes have been investigated herein using the density functional theory (DFT) and the time-dependent DFT (TD-DFT) associated with a mixed basis sets comprising the 6-31 + G(d,p) basis set for C, H, and O atoms and the 6-31G(d) basis sets for the Ti4+ and Cl− ions. According to the results from topological analysis, even though there are strong Ti–C interactions in all complexes studied, the cyclopentadienyl derivatives are not covalently linked to the central Ti4+ ion through all of their carbon atoms. In addition, the Ti–Cl is the strongest metal-ligand bond. From the analyses of electronic spectra, it turns out that the complexes studied strongly absorb in the UV region of the electromagnetic spectrum and that the transitions are mainly LMCT, LLCT, and ILCT character. Our results are undoubtedly vital for further studies on the structure-activity relationship and mechanisms of interaction between the investigated titanocenes and DNA. Keywords Titanocenes . Anticancer . DFT . Topological analysis
Introduction The word cancer represents a group of illnesses characterized by the uncontrolled growth and spread of aberrant cells. The abnormal cells are formed through genetic mutations which have the potential to impact all cellular processes, including DNA methylation, RNA splice variants, chromatin structure, Electronic supplementary material The online version of this article (https://doi.org/10.1007/s11224-020-01630-9) contains supplementary material, which is available to authorized users. * Aymard Didier Tamafo Fouegue [email protected] 1
Department of Chemistry, Higher Teacher Training College Bertoua, The University of Ngaoundéré, P. O. Box 652, Bertoua, Cameroon
2
Department of mining and mineral engineering, National Higher Polytechnic Institute, The University of Bamenda, P. O.Box 39 Bambili, Bamenda, Cameroon
3
Department of Chemistry, Faculty of Science, The University of Bamenda, P. O. Box 39, Bambili, Bamenda, Cameroon
4
Research Unit of Noxious Chemistry and Environmental Engineering, Department of Chemistry, Faculty of Science, The University of Dschang, P. O. Box 67, Dschang, Cameroon
and RNA editing [1, 2]. It is worthy to note that if the spread of abnormal cells is not controlled, it can lead to death. Many factors are known to increase the occurrence cancer, some of which are modifiable (such as tobacco consumption, excess alcohol, long exposure to radiati
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