In this research article, we report the synthesis and structural characterization of a family of first-row metal complexes bearing redox-active ligands with tunable H-bonding donors. We observed that these coordination complexes can adopt three different geometries and that they are stabilized by intramolecular multicenter H-bonding interactions, which are systematically modified by changing the metal ion (Co, Ni, Cu, Zn), the ligand scaffold (variations in the diamine and ureanyl substituents used) and the solvent of crystallization.
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http://dx.doi.org/10.1080/00958972.2019.1624728 | DOI Listing |
Psychopharmacol Bull
January 2025
Oslin, MD, Veterans Integrated Service Network 4, Mental Illness Research, Education and Clinical Center, Crescenz Veterans Affairs Medical Center and Department of Psychiatry, University of Pennsylvania Perelman School of Medicine, Philadelphia, PA.
Dalton Trans
December 2024
Institute of Inorganic Chemistry of the Czech Academy of Sciences, Husinec-Řež 250 68, Czech Republic.
The objective of this study is to evaluate the effectiveness of various computational methods in reproducing the experimental heats of formation of boron hydrides using the atomization energy approach. The results have demonstrated that the empirical dispersion combined with the BJ damping function provided too large intramolecular dispersion energies, thereby compromising the accuracy of the outcomes produced by the DFT-D3 methods. Additionally, the CCSD(T) method has reproduced the experimental values only when combined with a basis set optimized for an accurate description of the core-valence correlation effect.
View Article and Find Full Text PDFJ Chem Phys
March 2023
Fukui Institute for Fundamental Chemistry, Kyoto University, 606-8103 Kyoto, Japan.
Dynamics and energetic structure of largely fluctuating nonadiabatic electron wavepackets are studied in terms of Energy Natural Orbitals (ENOs) [K. Takatsuka and Y. Arasaki, J.
View Article and Find Full Text PDFNat Commun
August 2022
Key Laboratory of Bioorganic Phosphorus Chemistry and Chemical Biology (Ministry of Education), Department of Chemistry, Tsinghua University, Beijing, 100084, China.
Medicinal applications of gold complexes have recently attracted attention due to their innovative antitumor mechanisms. In this work, two hypercoordinated carbon-centered gold clusters PAA4 and PAA5 are quantitatively synthesized by an intramolecular 6-exo-dig cyclization of polymetalated precursors. The on-bench and in vitro experimental studies demonstrate that the characteristic hypercarbon-tetragold(I) multi-center bonding in PAA4 and PAA5 not only guarantees their stability under common physiological conditions, but also facilitates a glutathione (GSH)-triggered prompt and synergetic release of active Au(I) ions in the GSH-overexpressed and acidic microenvironment of human bladder cancer EJ cells.
View Article and Find Full Text PDFJ Comput Chem
November 2020
Chemistry Department, College of Sciences, Yasouj University, Yasouj, Iran.
Block deformation analysis as deformation density of atomic orbitals is introduced to analyze intramolecular interactions. In this respect, density matrix blocks in terms of natural atomic orbitals are employed to find interacting and noninteracting multicenter subsystem and extract the corresponding deformation density. Eigenanalysis of this deformation density is performed to result eigenvalues and eigenorbitals as displaced charge due to the intramolecular interaction and orbital space responsible for charge reorganization, respectively, that possesses advantages of other methods, simultaneously.
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