Results 101 to 110 of about 3,461 (198)

Oxoaporphine‐Metformin Rhodium(III) Hybrid Ionic Complex With Antidiabetes and Anticancer Effects: New Insights From DFT Computations

International Journal of Quantum Chemistry, Volume 126, Issue 12, June 15, 2026.
DFT (GGA) analysis reveals that the Rh‐Met metallodrug forms a stable ionic pair driven by a network of supramolecular interactions. QTAIM and IGMH insights elucidate the quantum‐mechanical nature of intra‐ and intermolecular contacts governing its self‐assembly and structural organization in the crystal. ABSTRACT A recently proposed (J. Am. Chem. Soc.
Costantino Zazza, Nico Sanna, Felice Grandinetti   +2 more
wiley   +1 more source

Exploring the adsorption behavior of N-octyl pyridinium ionic liquids on graphene: Insights into reactivity and stability

Journal of Ionic Liquids
Density Functional Theory (DFT) and Quantum Theory of Atoms in Molecules (QTAIM) are used in this work to examine the adsorption and interaction mechanisms of the N-octyl pyridinium cation (OP) on graphene.
Kayim Pineda-Urbina, Gururaj Kudur Jayaprakash, Roberto Flores-Moreno, Ulises G. Reyes-Leaño, Zeferino Gómez-Sandoval, José Manuel Flores-Álvarez, Henry Nicole González-Ramírez, Bhavana Rikhari   +7 more
doaj   +1 more source

New Look on 3-Hydroxyiminoflavanone and Its Palladium(II) Complex: Crystallographic and Spectroscopic Studies, Theoretical Calculations and Cytotoxic Activity

Molecules, 2016
This work presents the synthesis, spectroscopic properties and single-crystal X-ray examination of the structure of 3-hydroxyiminoflavanone and its palladium complex.
Maria Kasprzak, Małgorzata Fabijańska, Lilianna Chęcińska, Leszek Szmigiero, Justyn Ochocki   +4 more
doaj   +1 more source

Intramolecular Matere Bonds in Isostructural Rubidium (18‐Crown‐6) Pertechnetate and Perrhenate Dimers

European Journal of Inorganic Chemistry, Volume 29, Issue 16, 4 June 2026.
Two rubidium cations that are not fully encapsulated by 18‐crown‐6 are bridged by two pertechnetate units to form a dimer. These two pertechnetate units are nearly linearly aligned to each other to form Matere bonds (MaBs), a type of noncovalent σ‐hole interaction.
Clarence Yong, Sergi Burguera, Dennis Grödler, Christoph Lenting, Hakim Ibrahim, Mathias S. Wickleder, Antonio Frontera, Erik Strub   +7 more
wiley   +1 more source

Synthesis, Crystal Structure, and Supramolecular Understanding of 1,3,5-Tris(1-phenyl-1H-pyrazol-5-yl)benzenes

Molecules, 2017
Understanding the supramolecular environment of crystal structures is necessary to facilitate designing molecules with desirable properties. A series of 12 novel 1,3,5-tris(1-phenyl-1H-pyrazol-5-yl)benzenes was used to assess the existence of planar ...
Marcos A. P. Martins, Alexandre R. Meyer, Paulo R. S. Salbego, Daniel M. dos Santos, Guilherme A. de Moraes, Helio G. Bonacorso, Nilo Zanatta, Clarissa P. Frizzo, Manfredo Hörner   +8 more
doaj   +1 more source

Hydrogen‐Bond–Driven Ion Retention in Electrolyte‐Gated Synaptic Transistors

Advanced Functional Materials, Volume 36, Issue 48, 15 June 2026.
Anion molecular design governs ion–polymer interactions in electrolyte‐gated synaptic transistors. Asymmetric anions induce hydrogen‐bond interactions that suppress ion back‐diffusion and stabilize doping, enabling enhanced nonvolatile synaptic properties.
Donghwa Lee, Hyoik Jang, Myeongjin An, Junho Sung, Chaeyeon Han, Eunho Lee   +5 more
wiley   +1 more source

Selective Sequestration of Toxic NOx Gases by P‐Doped Graphene: A Density Functional Theory Study

Advanced Physics Research, Volume 5, Issue 6, June 2026.
P‐doped graphene (P‐grap) is explored as an NOx sensor through DFT simulations. The analysis of its geometry, binding energies, electronic properties, and atom‐in‐molecule characteristics demonstrates that P‐grap is a selective sensor for NOx among a mixture of various gases.
Anwar Ali, Adnan Ali Khan, Iqtidar Ahmad, Yu‐Jia Zeng   +3 more
wiley   +1 more source

Unlocking Heterobimetallic Architectures in a Symmetric PNNP Ligand Environment

Chemistry – A European Journal, Volume 32, Issue 21, 1 June 2026.
A symmetric PNNP ligand enables the modular assembly of heterobimetallic ZnRu and CoRu complexes from a mononuclear Ru(II) precursor. Ligand deprotonation triggers dearomatization and contraction of the metal–metal distance. Combined DFT and QTAIM analyses reveal metallophilic interaction in CoRu but not in ZnRu, highlighting controllable geometric and
Stanislav Melnikov, Menne W. P. Verkooijen, Jop Verduin, Martin Lutz, Daniël L. J. Broere   +4 more
wiley   +1 more source

Modifying def2‐TZVPP: A Minimal Diffuse Addition for Reliable ΔE Versus ρ(BCP) Relationships in H‐Bonded Systems

Journal of Computational Chemistry, Volume 47, Issue 14, 30 May 2026.
Minimal hydrogen‐centered diffuse functions improve the description of the hydrogen‐bond critical point. ABSTRACT Basis set quality has a relevant role in the electronic structure description of hydrogen‐bonded (H‐bonded) systems, particularly for properties sensitive to the electron density in low‐density intermolecular regions.
Murillo H. Queiroz, Tiago V. Alves, Diego F. S. Paschoal, Roberto Rivelino   +3 more
wiley   +1 more source

Nature of the Active Sites of Molybdenum-Based Catalysts and Their Interaction with Sulfur- and Nitrogen-Containing Molecules Using the Quantum Theory of Atoms in Molecules and the Molecular Electrostatic Potential

, 2019
Density-functional theory (DFT), morphologic, and quantum theory of atoms in molecules (QTAIM) studies of bilayer models of nonhydrogenated MoS2, CoMoS, and NiMoS phases have been performed.
Yosslen Aray, Yosslen Aray (1710799)
core   +1 more source