Results 41 to 50 of about 6,329 (206)

QTAIM analysis dataset for non-covalent interactions in furan clusters [PDF]

, 2021
Furan clusters are very important to understand the dynam- ics and properties of the furan solvent. They can be used combined with quantum cluster equilibrium theory to theo- retically determine the thermodynamics properties of the fu- ran solvent.
Conradie, Jeanet, Malloum, Alhadji
core   +1 more source

Molecular QTAIM Topology Is Sensitive to Relativistic Corrections

Chemistry – A European Journal, 2019
AbstractThe topology of the molecular electron density of benzene dithiol gold cluster complex Au4−S−C6H4−S′−Au′4 changed when relativistic corrections were made and the structure was close to a minimum of the Born–Oppenheimer energy surface. Specifically, new bond paths between hydrogen atoms on the benzene ring and gold atoms appeared, indicating ...
James S. M. Anderson, Juan I. Rodríguez, Paul W. Ayers, Daniel E. Trujillo‐González, Andreas W. Götz, Jochen Autschbach, Fray L. Castillo‐Alvarado, Koichi Yamashita   +7 more
openaire   +3 more sources

QTAIM and ETS-NOCV Analyses of Intramolecular CH···HC Interactions in Metal Complexes

, 2016
The topological analysis, based on the quantum theory of atoms in molecules (QTAIM) of Bader and the ETS-NOCV charge and energy decomposition method have been used to characterize coordination bonds, chelating rings, and additional intramolecular ...
Krishna K. Govender (2145934), Monika Srebro (1283817), Mariusz P. Mitoraj (1708651), Ignacy Cukrowski (2127223)   +3 more
core   +1 more source

A INFLUÊNCIA DA LIGAÇÃO DE HIDROGÊNIO EM REAÇÕES QUÍMICAS: REAÇÃO DE PRILESCHAJEW

Química Nova, 2015
Theoretical analysis at the BHandHLYP/6-311++G(d,p) level of theory with the support of QTAIM calculations was used to reinvestigate the structure of an intermolecular system formed between ethylene oxide (C2H4O) and formic acid (HCO2H) after the ...
Mauro A. Bueno, Boaz G. Oliveira
doaj   +1 more source

Исследование электронного строения алкилпропаргильных радикалов в рамках QTAIM [PDF]

, 2020
Методом DFT B3LYP/6-311++G(3df,3pd) найдено распределение электронной плотности соединений гомологического ряда пропаргильных радикалов. В рамках квантовой теории атомов в молекуле (QTAIM) проведено исследование их электронного строения, выделен ...
Орлов, Ю.Д., Чернова, Е.М., Туровцев, В.В., Репина, А.А., Юрий Димитриевич Орлов, Елена Михайловна Чернова, Андрей Анатольевич Репин, Владимир Владимирович Туровцев   +7 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

Theoretical and experimental study of the influence of cation–Eriochrome complexes on the BDD anodic oxidation of Eriochrome Black T solutions

Electrochemistry Communications, 2020
It has previously been established during the elimination of Eriochrome Black T (EBT) that water hardness is an important condition that limits the efficacy of electrochemical treatments of azo dye effluent by the electrophilic attack of ·OH radicals ...
Ámison Rick Lopes da Silva, Alexsandro Jhones dos Santos, Elisama Vieira dos Santos, Djalma Ribeiro da Silva, Carlos A. Martínez-Huitle   +4 more
doaj   +1 more source

Orchestrating Anion–π+ Interactions to Accelerate Metal‐Free Room‐Temperature Phosphorescence

Angewandte Chemie, Volume 138, Issue 43, 19 October 2026.
Tuning anion–π+ interactions in pyridinium iodide contact ion pairs enables ultrafast metal‐free room‐temperature phosphorescence (540–605 nm) with radiative rates up to 5.2×105 s−1. Strong iodide→π+ charge‐transfer coupling, enhanced spin–orbit interactions, and dynamic ion‐pair organization accelerate intersystem crossing and emission, establishing ...
Eetu Hakkarainen, Corentin Montagne, Hao‐Cheng Lin, Chen‐Yu Lin, Khai‐Nghi Truong, Po‐Yu Chen, Anton Nechaev, Fabien B. L. Cougnon, Igor O. Koshevoy, Toni Eskelinen, Hao‐Wu Lin, Pi‐Tai Chou, Andrey Belyaev   +12 more
wiley   +2 more sources

Behavior of the E–E’ Bonds (E, E’ = S and Se) in Glutathione Disulfide and Derivatives Elucidated by Quantum Chemical Calculations with the Quantum Theory of Atoms-in-Molecules Approach

Molecules, 2018
The nature of the E–E’ bonds (E, E’ = S and Se) in glutathione disulfide (1) and derivatives 2–3, respectively, was elucidated by applying quantum theory of atoms-in-molecules (QTAIM) dual functional analysis (QTAIM-DFA), to clarify the basic ...
Satoko Hayashi, Yutaka Tsubomoto, Waro Nakanishi   +2 more
doaj   +1 more source

Roots of Acetate-Vanadium Linkage Isomerism: A QTAIM Study [PDF]

Inorganic Chemistry, 2016
The possibility of linkage isomerism in a number of vanadium(IV) and vanadium(V) complexes with acetate was surveyed using Density Functional Theory (DFT) and Bader's Quantum Theory of Atoms in Molecules (QTAIM). The results show that vanadium-acetate linkages may be classified as bidentate symmetrical, bidentate asymmetrical, or monodentate, the ...
Filipe, Teixeira, Ricardo, Mosquera, André, Melo, Cristina, Freire, M Natália D S, Cordeiro   +4 more
openaire   +2 more sources