Results 51 to 60 of about 2,837 (184)

NATURALEZA DE LAS INTERACCIONES Mδ+...δ+C-Oδ- EN CARBONILOS METÁLICOS. UN ESTUDIO BASADO EN LA TOPOLOGÍA DE LA DENSIDAD DE CARGA ELECTRÓNICA Y SU FUNCIÓN LAPLACIANA

Química Nova, 2016
The nature of the metal-ligand interactions, in the [Ti(CO)6]2-, [V(CO)6]-, [Cr(CO)6], [Mn(CO)6]+, [Fe(CO)6]2+ and [Co(CO)6]3+ complexes has been studied by means of topological analyses of the electron charge density, using the Quantum Theory of Atoms ...
Gabriel J. Buralli, Darío J. R. Duarte, Nélida M. Peruchena   +2 more
doaj   +1 more source

Dimethylsulfoxide (DMSO) clusters dataset: DFT relative energies, non-covalent interactions, and cartesian coordinates

Data in Brief, 2022
Theoretical understanding of dimethylsulfoxide (DMSO) liquid depends on the understanding of the DMSO clusters. In this work, we provide the structures and the energetics of the DMSO clusters.
Alhadji Malloum, Jeanet Conradie
doaj   +1 more source

QTAIM analysis dataset for non-covalent interactions in furan clusters

Data in Brief, 2022
Furan clusters are very important to understand the dynamics and properties of the furan solvent. They can be used combined with quantum cluster equilibrium theory to theoretically determine the thermodynamics properties of the furan solvent. To understand the structures of the furan clusters, one needs to understand the non-covalent interactions that ...
Alhadji Malloum, Jeanet Conradie
openaire   +4 more sources

Assessing Parameter Suitability for the Strength Evaluation of Intramolecular Resonance Assisted Hydrogen Bonding in o-Carbonyl Hydroquinones

Molecules, 2019
Intramolecular hydrogen bond (IMHB) interactions have attracted considerable attention due to their central role in molecular structure, chemical reactivity, and interactions of biologically active molecules.
Maximiliano Martínez-Cifuentes, Matías Monroy-Cárdenas, Juan Pablo Millas-Vargas, Boris E. Weiss-López, Ramiro Araya-Maturana   +4 more
doaj   +1 more source

Effect of Substitution of Hydrogen Atoms in the Molecules of Anthrone and Anthraquinone

Molecules, 2021
The geometry of anthrone and anthraquinone—natural substances of plant origin—was investigated under the substitution of hydrogen atoms in side aromatic ring and, for anthrone, also in the central ring. A significant influence of substitution on geometry
Małgorzata Szymańska, Irena Majerz
doaj   +1 more source

Nd(III) removal from aqueous solutions using GO/ZnO nanocomposites: an experimental and computational study

Open Chemistry
In this study, graphene oxide/zinc oxide (GO/ZnO) nanocomposite was synthesized for the removal of Nd(III) ions from aqueous solutions. GO was prepared using a modified Tour method, while ZnO nanoparticles were synthesized via the hydrothermal method ...
Yusan Sabriye, Eren Zeliha, Yilmaz Emirhan, López-Maldonado Eduardo Alberto, Dundar Ozan Ali, Bouzid Gassoumi, Ayachi Sahbi, Melendez-Bustamante Francisco Javier   +7 more
doaj   +1 more source

Theoretical study of encapsulation of diethylstilbestrol drug into the inner surface of BNNT toward designing a new nanocarrier for drug delivery systems

Materials Research Express, 2022
In this research, the encapsulation and intermolecular non-bonded interactions of an anticancer drug, Diethylstilbestrol (DES), into the inner surfaces of BNNT (8,8–12) were investigated. All Density Functional Theory (DFT) calculations were performed in
Maryamossadat Hosseinzadeh, Shiva Masoudi, Nasrin Masnabadi, Fatemeh Azarakhshi   +3 more
doaj   +1 more source

Heavier Alkyne‐Ni0 Complexes, [R2E2·Ni] (E = Sn, Pb), Exhibiting σ‐Complex Character

Angewandte Chemie, Volume 138, Issue 32, 3 August 2026.
Using a reductive group elimination strategy, heavier alkyne (LEEL; E = Sn, Pb) complexes of Ni0 are accessed. In contrast to classical alkyne coordination, these systems are best described as σ‐complexes, driven by ligand‐induced constraints and the established poor π‐bonding in heavier alkyne analogues.
Leopold Junge, Emeric Schubert, Israel Fernández, Terrance J. Hadlington   +3 more
wiley   +2 more sources

Uma comprovação químico-quântica sobre a formação de ligações de hidrogênio e interações secundárias em sistemas heterocíclicos intermoleculares [PDF]

Orbital: The Electronic Journal of Chemistry, 2009
Original Abstract (in Portuguese): Realizamos um estudo teórico sobre a topologia da densidade de carga dos complexos C2H4O···C2H2 e C2H4S···C2H2. Através de cálculos da Teoria Quântica de Átomos em Moléculas (QTAIM – Quantum Theory of Atoms in Molecules)
Boaz Galdino de Oliveira, Regiane de Cássia Maritan Ugulino de Araújo, Antonio Bezerra de Carvalho, Mozart Neves Ramos   +3 more
doaj  

Dinuclear Group 4 Metallocene Catalysts of the Type [(Cp2M)2(μ‐Me)(μ‐C2R)]: Structure‐Activity Relationships in Ethylene Polymerization

Chemistry – A European Journal, EarlyView.
Homo‐ and heterodinuclear group 4 metallocene complexes of the type [(Cp2M)2(μ‐Me)(μ‐C2R)] (M = Ti, Zr) are active catalysts for the polymerization of ethylene in the presence of aluminium‐free activators. The catalytically active species are proposed to have dinuclear character and depending on the type of activator, unique reactivity was observed ...
Hanan Al Hamwi, Mirko Rippke, Anke Spannenberg, Michal Horáček, Jiří Pinkas, Vojtěch Varga, Martin Lamač, Fabian Reiß, Torsten Beweries   +8 more
wiley   +1 more source