Results 101 to 110 of about 5,423 (180)

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

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

Cross-cluster transition-metal bonding in oblato-nido dimetallaboranes unveiled by topological analysis

, 2015
International audienceThe bonding situation for the oblato-nido dimetallaboranes (CpV)2B5H11 and ( Cp ∗ T ) 2 B 5 H 5 + x , where T = Ta, Cr, Mo, W, Re and Cp∗=C5Me5, was analyzed using the corresponding model series with Cp∗ replaced by the ...
Boucher, Benoît, Halet, Jean-François, Kohout, Miroslav   +2 more
core   +4 more sources

The role of different negatively charged layers in Ca10(Fe1-xPtxAs)10(Pt3+yAs8) and superconductivity at 30 K in electron-doped (Ca0.8La0.2)10(FeAs)10(Pt3As8)

, 2012
The recently discovered compounds Ca10(Fe1-xPtxAs)10(Pt3+yAs8) exhibit superconductivity up to 38 K, and contain iron arsenide (FeAs) and platinum arsenide (Pt3+yAs8) layers separated by layers of Ca atoms.
Dirk Johrendt, Gerald Derondeau, R. F. W. Bader, Tobias Stürzer   +3 more
core   +1 more source

Activation of the Cyano Group at Imidazole via Copper Stimulated Alcoholysis

Inorganics, 2019
Reactions of 4,5-dicyano-1-methylimidazole with CuX2 (X = Cl, Br) in alcohol solvents (ethanol and methanol) resulted in the formation of Cu(II) carboximidate complexes [CuCl2(5- cyano-4-C(OEt)N-1-methylimidazole)(EtOH)] (1), [Cu2(µ-Cl)2Cl2(5-cyano ...
Rezeda Gayfullina, Sirpa Jääskeläinen, Igor O. Koshevoy, Pipsa Hirva   +3 more
doaj   +1 more source

Unravelling the influence of quantum proton delocalization on electronic charge transfer through the hydrogen bond

, 2017
Upon hydrogen bond formation, electronic charge density is transferred between the donor and acceptor, impacting processes ranging from hydration to spectroscopy.
Markland, Thomas E., Marsalek, Ondrej, Schran, Christoph   +2 more
core   +1 more source

Computational evaluation of an Ag (I)-N-heterocyclic carbene complex as a novel gas scavanger

Scientific Reports
This research employs density functional theory calculations at the PBE0-D3/def2-TZVP level to explore the interaction properties of the [C11H14N2Ag]+ with a range of gaseous entities: H2, N2, O2, NO, CO, C2H4, and C2H2. A key aspect of the investigation
Shiva Mousavi, Morteza Rouhani, Shahin Ahmadi   +2 more
doaj   +1 more source

Kvantna teorija atoma u molekulama [PDF]

, 2018
Kvantna teorija atoma u molekulama (engl. Quantum Theory of Atoms in Molecules, skraćeno QTAIM) na temelju analize elektronske gustoće, dobivene temeljem kvantno-mehaničkih izračuna ili empirijski metodama, omogućuje bolje razumijevanje strukture ...
Čalić, Ana
core   +2 more sources

Investigating the electronic properties of edge glycine/biopolymer/graphene quantum dots

Scientific Reports
This study systematically investigated four types of graphene quantum dots (GQDs) AHEX, ZTRI, ZHEX, and ATRI, and their interactions with glycine to form GQD-glycine complexes.
Nayera M. El-Sayed, Hanan Elhaes, Asmaa Ibrahim, Medhat A. Ibrahim   +3 more
doaj   +1 more source