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The Spectroscopic and Conductive Properties of Ru(II) Complexes with Potential Anticancer Properties
Joint Authors
Adeniyi, Adebayo A.
Ajibade, Peter A.
Source
Issue
Vol. 2014, Issue 2014 (31 Dec. 2014), pp.1-14, 14 p.
Publisher
Hindawi Publishing Corporation
Publication Date
2014-07-14
Country of Publication
Egypt
No. of Pages
14
Main Subjects
Abstract EN
Different density functional methods (DFT) have been used to optimize and study the chemistry of five potential anticancer complexes in terms of their electronic, conductive, and spectroscopic properties.
Many of the computed properties in addition to the IR and QTAIM analysis of the NMR are dipole moment vector (μi), linear polarizability tensor (αij), first hyperpolarizability tensors (βijk), polarizability exaltation index (Γ), and chemical hardness (η) of the complexes.
Stable low energy geometries are obtained using basis set with effective core potential (ECP) approximation but, in the computation of atomic or molecular properties, the metal Ru atom is better treated with higher all electron basis set like DGDZVP.
The spectroscopic features like the IR of the metal-ligand bonds and the isotropic NMR shielding tensor of the coordinated atoms are significantly influenced by the chemical environment of the participating atoms.
The carboxylic and pyrazole units are found to significantly enhance the polarizabilities and hyperpolarizabilities of the complexes while the chloride only improves the polarity of the complexes.
Fermi contacts (FC) have the highest effect followed by the PSO among all the four Ramsey terms which defined the total spin-spin coupling constant J (HZ) of these complexes.
American Psychological Association (APA)
Adeniyi, Adebayo A.& Ajibade, Peter A.. 2014. The Spectroscopic and Conductive Properties of Ru(II) Complexes with Potential Anticancer Properties. Journal of Spectroscopy،Vol. 2014, no. 2014, pp.1-14.
https://search.emarefa.net/detail/BIM-1043129
Modern Language Association (MLA)
Adeniyi, Adebayo A.& Ajibade, Peter A.. The Spectroscopic and Conductive Properties of Ru(II) Complexes with Potential Anticancer Properties. Journal of Spectroscopy No. 2014 (2014), pp.1-14.
https://search.emarefa.net/detail/BIM-1043129
American Medical Association (AMA)
Adeniyi, Adebayo A.& Ajibade, Peter A.. The Spectroscopic and Conductive Properties of Ru(II) Complexes with Potential Anticancer Properties. Journal of Spectroscopy. 2014. Vol. 2014, no. 2014, pp.1-14.
https://search.emarefa.net/detail/BIM-1043129
Data Type
Journal Articles
Language
English
Notes
Includes bibliographical references
Record ID
BIM-1043129