Results 81 to 90 of about 3,461 (198)

Applications of the quantum theory of atoms in molecules and the interacting quantum atoms methods to the study of hydrogen bonds

, 2023
Hydrogen bonds are noncovalent interactions of paramount importance throughout physics, chemistry, and biology. Therefore, there have been numerous efforts to understand its most basic nature as well as its most intricate features.
Rocha-Rinza, Tomás, Fernández-Alarcón, Alberto, Guevara-Vela, José M.; id_orcid   +2 more
core   +1 more source

Oxidation state and covalency in f-element metallocenes (M = Ce, Th, Pu): a combined CASSCF and topological study [PDF]

, 2013
CASSCF calculated wavefunctions are presented for three f-element metallocenes, MCOT2 (M = Ce, Th, Pu; COT = η8-C8H8). The configurational admixture of these systems is investigated and, where the ThCOT2 ground state is well-defined as a ...
Kerridge, A, Kerridge, Andrew
core  

A DFT and QTAIM Study of Organic Molecules (PAZ, CHR, TCNQ, PTZ, PMA and BINA) with Possible Application in Molecular Electronic [PDF]

, 2020
Se hicieron cálculos UB3LYP con las bases DGDZVP y 6-311G(d) para estudiar seis moléculas orgánicas (PAZ, CHR, TCNQ, PTZ, PMA y BINA). Se usó la teoría cuántica de átomos en moléculas (QTAIM) para describir los tipos de enlace químico presentes en estas ...
Uribe, Emilbus A., Acevedo-Amaya, Gabriel Fernando   +1 more
core   +1 more source

Comparisons between Crystallography Data and Theoretical Parameters and the Formation of Intramolecular Hydrogen Bonds: Benznidazole

Crystals, 2016
The conformational preferences of benznidazole were examined through the application of DFT, PCM and QTAIM calculations, whose results were compared with crystallography data.
Boaz G. Oliveira, Edilson B. Alencar Filho, Mário L. A. A. Vasconcellos   +2 more
doaj   +1 more source

Exploring the Efficiency of Algerian Kaolinite Clay in the Adsorption of Cr(III) from Aqueous Solutions: Experimental and Computational Insights

Molecules
The current study comprehensively investigates the adsorption behavior of chromium (Cr(III)) in wastewater using Algerian kaolinite clay. The structural and textural properties of the kaolinite clay are extensively characterized through a range of ...
Karima Rouibah, Hana Ferkous, Meniai Abdessalam-Hassan, Bencheikh Lehocine Mossab, Abir Boublia, Christel Pierlot, Amdjed Abdennouri, Ivalina Avramova, Manawwer Alam, Yacine Benguerba, Alessandro Erto   +10 more
doaj   +1 more source

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

SO2 Transfer Enabled by an Easy‐to‐Handle Ionic Liquid

Chemistry – A European Journal, EarlyView.
Best of both worlds: The ionic liquid [NEt3Me][Cl(SO2)n] unites the atom economy and low cost of sulfur dioxide with the safety and applicability of common surrogates, streamlining SO2 transfer to access to 3‐sulfolenes, sulfonamides, and SuFEx reagents.
Johanna S. Sturm, Letizia Lanfredi, Severin Erbertseder, Marius Balizs, Patrick Voßnacker, Simon Steinhauer, Merlin Kleoff, Anja Wiesner, Niklas Limberg, Patrick Pröhm, Franz‐Lucas Haut, Sebastian Riedel   +11 more
wiley   +1 more source

Next-generation quantum theory of atoms in molecules for the ground and excited states of fulvene

, 2018
A vector-based representation of the chemical bond is introduced, which we refer to as the bond-path framework set B ={p, q, r}, where p, q, and r represent 3 eigenvector-following paths with corresponding lengths H-*, H, and the familiar quantum theory ...
Filatov, Michael, Momen, Roya, Azizi, Alireza, Steven R. Kirk, Jenkins, Samantha, Xu, Tianlv, Roya Momen, Wei Jie Huang, Kirk, Steven R., Tianlv Xu, Michael Filatov, Huang, Wei Jie, Alireza Azizi, Samantha Jenkins   +13 more
core   +1 more source

Quantum Theory Of Atoms In Molecules Charge-charge Flux-dipole Flux Models For The Infrared Intensities Of X(2)cy (x = H, F, Cl; Y = O, S) Molecules.

, 2015
The molecular dipole moments, their derivatives, and the fundamental IR intensities of the X2CY (X = H, F, Cl; Y = O, S) molecules are determined from QTAIM atomic charges and dipoles and their fluxes at the MP2/6-311++G(3d,3p) level.
Faria, Sergio H D M, Vidal, Luciano N, Vazquez, Pedro A M, Jr, João Viçozo da Silva, Bruns, Roy E, Haiduke, Roberto L A   +5 more
core   +2 more sources

Charge State Influence on Stability and Isomerism in Dehydrogenated PAHs: Insights from Anthracene, Acridine, and Phenazine

ChemPhysChem, Volume 26, Issue 6, March 15, 2025.
The ionization of anthracene, acridine, and phenazine has been explored, along with the removal of one and two hydrogen atoms, to provide valuable information for astrochemists and to understand the behavior of the resulting structures and their electronic reorganization. Abstract In this study, we systematically explored the stability and isomerism of
Khaldia Zghida, Farouk Hamza Reguig, Manuel Alcamí, Al Mokhtar Lamsabhi   +3 more
wiley   +1 more source