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Molecular Structures and Infrared Spectra of p-Chlorophenol and p-Bromophenol. Theoretical and Experimental Studies
The molecular structures of p-chlorophenol and p-bromophenol have been calculated with the MP2, DFT(hybrid), and HF methods using the extended 6-311++G(df, pd) basis set. The geometrical parameters…
Regium bonds between Mn clusters (M = Cu, Ag, Au and n = 2-6) and nucleophiles NH3 and HCN.
- W. Zierkiewicz, M. Michalczyk, S. Scheiner
- ChemistryPhysical chemistry chemical physics : PCCP
- 12 September 2018
In the closed-shell clusters, the interaction energies are highly dependent upon the intensity of the MEP, but this correlation fades for the open-shell systems studied in this work, and the strength of the interaction is closely related to the basicity of the nucleophile.
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 as Lewis acid in order to examine their interactions with a protein, N-methylacetamide (NMA), a model of the peptide linkage was used as the base.
Molecular Structure and Infrared Spectra of 4-Fluorophenol: A Combined Theoretical and Spectroscopic Study
The molecular structure of para-fluorophenol (p-FPhOH) has been calculated using the MP2 and density functional (B3LYP) methods with the extended 6-311++G(df,pd) basis set. The gas-phase structure of…
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.
- Magdalena Malik, R. Wysokiński, W. Zierkiewicz, K. Helios, D. Michalska
- ChemistryThe journal of physical chemistry. A
- 12 August 2014
This work presents for the first time the Fourier-transform Raman and infrared spectra of picoplatin, in the region of 3500-50 cm(-1), indispensable for further investigation on drug-target interactions using vibrational spectroscopy.
The amino group in adenine: MP2 and CCSD(T) complete basis set limit calculations of the planarization barrier and DFT/B3LYP study of the anharmonic frequencies of adenine.
- W. Zierkiewicz, L. Komorowski, D. Michalska, J. Černý, P. Hobza
- ChemistryThe journal of physical chemistry. B
- 25 December 2008
It can be concluded that the amino group in adenine, in the gas phase, is very flexible with a small degree of nonplanarity, which is very important for base pairing in nucleic acids or other polymers containing adenines.
Reaction of volatile anaesthetic desflurane with chlorine atom. Theoretical investigation
- W. Zierkiewicz
- 3 January 2013
Crystallographic and Theoretical Evidences of Anion⋅⋅⋅Anion interaction.
- R. Wysokiński, W. Zierkiewicz, M. Michalczyk, S. Scheiner
- ChemistryChemphyschem : a European journal of chemical…
- 15 March 2021
Quantum chemical analysis shows evidence of strong noncovalent spodium bonds between the Hg π -hole of one unit and the Cl atom of an adjacent unit in Planar (HgCl 3 ) - anions.
Electronic structures, vibrational spectra, and revised assignment of aniline and its radical cation: Theoretical study
Comprehensive studies of the molecular and electronic structures, vibrational frequencies, and infrared and Raman intensities of the aniline radical cation, C6H5NH2+ have been performed by using the…
Doubly chloro bridged dimeric copper(II) complex: magneto-structural correlation and anticancer activity.
The potential of complex1 to act as an anticancer agent is thoroughly examined on a series of liver cancer cell lines and screening shows the HepG2 cell line exhibits maximum cytotoxicity by phosphatidyl serine exposure in the outer cell membrane associated with ROS generation and mitochondrial depolarization with increasing time in the in vitro model system.