Results 21 to 30 of about 5,423 (180)

Role of Basic Surface Groups of Activated Carbon in Chlordecone and β-Hexachlorocyclohexane Adsorption: A Molecular Modelling Study

Molecules, 2021
The influence of nitrogen-containing surface groups (SGs) onto activated carbon (AC) over the adsorption of chlordecone (CLD) and β-hexachlorocyclohexane (β-HCH) was characterized by a molecular modelling study, considering pH (single protonated SGs) and
Kenia Melchor-Rodríguez, Chayan Carmenate-Rodríguez, Anthuan Ferino-Pérez, Sarra Gaspard, Ulises J. Jáuregui-Haza   +4 more
doaj   +1 more source

A Density Functional Theory‐Based Investigation of a pH‐ and Redox‐Driven Tristable [2]Rotaxane in CH2Cl2 Dilute Solution [PDF]

ChemistryOpen
A recently proposed pH‐ and redox‐driven tristable [2]rotaxane in CH2Cl2 dilute solution is investigated, combining converged Density Functional Theory (DFT)‐based electronic eigenstates. The theoretical picture that has emerged allows to identify the local supramolecular interaction patterns capable of modulating the mutual position of a DB24C8 ...
Zazza C, Sanna N, Borocci S, Grandinetti F.   +3 more
europepmc   +2 more sources

On the Importance of Halogen Bonding Interactions in Two X-ray Structures Containing All Four (F, Cl, Br, I) Halogen Atoms

Crystals, 2021
This manuscript reports the synthesis and X-ray characterization of two octahydro-1H-4,6-epoxycyclopenta[c]pyridin-1-one derivatives that contain the four most abundant halogen atoms (Ha) in the structure with the aim of studying the formation of Ha···Ha
Dmitriy F. Mertsalov, Rosa M. Gomila, Vladimir P. Zaytsev, Mikhail S. Grigoriev, Eugeniya V. Nikitina, Fedor I. Zubkov, Antonio Frontera   +6 more
doaj   +1 more source

Halogen and Hydrogen Bonding in Halogenabenzene/NH₃ Complexes Compared Using Next-Generation QTAIM

Molecules, 2019
Next-generation quantum theory of atoms in molecules (QTAIM) was used to investigate the competition between hydrogen bonding and halogen bonding for the recently proposed (Y = Br, I, At)/halogenabenzene/NH3 complex. Differences between using the SR-ZORA
Shuman Li, Tianlv Xu, Tanja van Mourik, Herbert Früchtl, Steven R. Kirk, Samantha Jenkins   +5 more
doaj   +1 more source

Cooperation of Peripheral Hydrogen Atoms for the Stabilization of Aachno-pentaborane (11) with Small Molecules: Hydrogen Bonds and Dihydrogen Bonds

Orbital: The Electronic Journal of Chemistry, 2023
Post-Hartree-Fock calculations performed at the MP2/aug-cc-pVDZ level of theory has been used to analyze the formation of intermolecular complexes between B5H11 and W = CO, NCH, NH3, H2O or HOCH3.
Maryam Salehnassaj, Mohsen Nikoorazm, Abedien Zabardasti, Hamid Goudarziafshar, Boaz Galdino Oliveira   +4 more
doaj   +1 more source

Performance of 3D-space-based atoms-in-molecules methods for electronic delocalization aromaticity indices [PDF]

, 2010
Several definitions of an atom in a molecule (AIM) in three-dimensional (3D) space, including both fuzzy and disjoint domains, are used to calculate electron sharing indices (ESI) and related electronic aromaticity measures, namely, Iringand multicenter ...
Bultinck, Patrick, Heyndrickx, Wouter, Matito, Eduard, Salvador, Pedro, Sola, Miquel   +4 more
core   +1 more source

The atomic orbitals of the topological atom [PDF]

, 2013
The effective atomic orbitals have been realized in the framework of Bader’s atoms in molecules theory for a general wavefunction. This formalism can be used to retrieve from any type of calculation a proper set of orthonormalized numerical atomic ...
Bader R. F. W., Eloy Ramos-Cordoba, István Mayer, Karadakov P., Pedro Salvador   +4 more
core   +4 more sources

Halogen Bonds in Clathrate Cages: A Real Space Perspective [PDF]

, 2018
We thank the Spanish MINECO, grant CTQ2015-65790-P, and theFICYT ...
Costales Castro, María Aurora, Guevara Vela, José Manuel, Hernández Lamoneda, R., Martín Pendás, Ángel, Ochoa Resendiz, D.   +4 more
core   +2 more sources

Halogen Interactions in Halogenated Oxindoles: Crystallographic and Computational Investigations of Intermolecular Interactions

Molecules, 2021
X-ray structural determinations and computational studies were used to investigate halogen interactions in two halogenated oxindoles. Comparative analyses of the interaction energy and the interaction properties were carried out for Br···Br, C-H···Br, C ...
Rodrigo A. Lemos Silva, Demetrio A. da Silva Filho, Megan E. Moberg, Ted M. Pappenfus, Daron E. Janzen   +4 more
doaj   +1 more source

Information-theoretic approaches to atoms-in-molecules : Hirshfeld family of partitioning schemes [PDF]

, 2017
Many population analysis methods are based on the precept that molecules should be built from fragments (typically atoms) that maximally resemble the isolated fragment.
Ayers, Paul W, Bultinck, Patrick, Heidar-Zadeh, Farnaz, Verstraelen, Toon, Vinogradov, Ivan, Vohringer-Martinez, Esteban   +5 more
core   +2 more sources