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The prediction of Raman spectra of platinum(II) anticancer drugs by density functional theory
We present the method of theoretical calculations of the Raman intensities and the simulated Raman spectra of platinum(II) complexes. Theoretical Raman spectra of the anticancer agents: cisplatinExpand
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Electronic structure, Raman and infrared spectra, and vibrational assignment of carboplatin. Density functional theory studies † † The authors dedicate this paper to Professor Henryk Chojnacki on the
Mechanisms enabling link-budget-limited (LBL) devices to more effectively perform random access may include: (1) broadcasting a Physical Random Access Channel (PRACH) configuration index (PCI)Expand
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Raman and infrared spectroscopy, DFT calculations, and vibrational assignment of the anticancer agent picoplatin: performance of long-range corrected/hybrid functionals for a platinum(II) complex.
Picoplatin, cis-[PtCl2(NH3)(2-picoline)], is a new promising anticancer agent undergoing clinical trials, which reveals high efficacy against many tumors and greatly reduced toxicity, in comparisonExpand
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Synthesis, structure and properties of [Zn(L-Tyr)₂(bpy)]₂⋅3H₂O·CH₃OH complex: theoretical, spectroscopic and microbiological studies.
The mixed ligand zinc(II) ion complex of the formula [Zn(l-Tyr)(2)(bpy)](2)·3H(2)O·CH(3)OH (1), where L-Tyr and bpy are moieties of L-tyrosine and 2,2'-bipyridine (2,2'-bpy), has been isolated in aExpand
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Vibrational spectra and reinvestigation of the crystal structure of a polymeric copper(II)–orotate complex, [Cu(μ-HOr)(H2O)2]n: The performance of new DFT methods, M06 and M05-2X, in theoretical
Abstract The crystal and molecular structure of a polymeric Cu(II)–orotate complex, [Cu(μ-HOr)(H 2 O) 2 ] n , has been reinvestigated by single crystal X-ray diffraction. It is shown that severalExpand
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Density functional study on the molecular structure, infrared and Raman spectra, and vibrational assignment for 4-thiocarbamoylpyridine
Thiocarbamoylpyridine is the parent compound of ethionamide. It is an important and efficacious drug in the treatment of multidrug-resistant tuberculosis. The molecular structure, natural atomicExpand
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Electronic structure and vibrational spectra of cis-diammine(orotato)platinum(II), a potential cisplatin analogue: DFT and experimental study
Orotic acid (vitamin B13) is a key intermediate in biosynthesis of the pyrimidine nucleotides in living organisms, moreover, it may serve as the biological carrier for some metal ions.Expand
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Molecular Structure and Bonding in Platinum-Picoline Anticancer Complex: Density Functional Study
Density functional study has been performed for a new anticancer agent, cis -[PtCl 2 (NH 3 )(2-picoline)] ( 1 ), AMD473, now clinically tested. The molecular structure, natural charges, orbitalExpand
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Unusual noncovalent interaction between the chelated Cu(II) ion and the pi bond in the vitamin B(13) complex, cis-diammine(orotato)copper(II): theoretical and vibrational spectroscopy studies.
The crystal structure of the Cu(II) complex with Vitamin B(13) (orotic acid), cis-[Cu(oro)(NH(3))(2)] has revealed the presence of unusual, noncovalent pi-type interaction between the chelated Cu(II)Expand
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Theoretical Studies of IR and NMR Spectral Changes Induced by Sigma-Hole Hydrogen, Halogen, Chalcogen, Pnicogen, and Tetrel Bonds in a Model Protein Environment
Various types of σ-hole bond complexes were formed with FX, HFY, H2FZ, and H3FT (X = Cl, Br, I; Y = S, Se, Te; Z = P, As, Sb; T = Si, Ge, Sn) as Lewis acid. In order to examine their interactionsExpand
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