Results 31 to 40 of about 5,414 (187)

Dynamic and Static Nature of XH-∗-π and YX-∗-π (X = F, Cl, Br, and I; Y = X and F) in the Distorted π-System of Corannulene Elucidated with QTAIM Dual Functional Analysis

Molecules, 2023
The dynamic and static nature of the XH-∗-π and YX-∗-π (X = F, Cl, Br, and I; Y = X and F) interactions in the distorted π-system of corannulene (π(C20H10)) is elucidated with a QTAIM dual functional analysis (QTAIM-DFA), where asterisks emphasize the ...
Satoko Hayashi, Takahiro Kato, Yuji Sugibayashi, Waro Nakanishi   +3 more
doaj   +1 more source

Decoding real space bonding descriptors in valence bond language [PDF]

, 2018
We thank the Spanish MINECO, grant CTQ2015-65790-P, the FICyT, grant GRUPIN14-049, and the European Union FEDER for ...
Francisco Miguélez, Evelio, Martín Pendás, Ángel   +1 more
core   +2 more sources

QTAIM investigations of decorated graphyne and boron nitride for Li detection [PDF]

Journal of the Serbian Chemical Society, 2017
The interactions between thirteen Li atoms and graphyne (GY) and boron nitride (BN-yne) were investigated by the density functional theory (DFT). The electronic and structural properties of the interactions between the hollow sites of GY and BN-yne with ...
Dehestani Maryam, Zeidabadinejad Leila, Pourestarabadi Sedigheh   +2 more
doaj   +1 more source

QTAIM study of the bonding in triosmium trihydride cluster [Os3(µ-H)3(µ3-ɳ2-CC7H3(2-CH3)NS)(CO)8]

مجلة بغداد للعلوم, 2021
The Atoms in Molecules (AIM) analysis for triosmium cluster, which contains trihydridede, carbon, carbonyl and 2-methylbenzothiazolide ligands, [Os3(µ-H)3(µ3-ɳ2-CC7H3(2-CH3)NS)(CO)8] is reported.
Nadia Ezzat Al-kirbasee, Shatha Raheem Helal Alhimidi, Muhsen Abood Muhsen Al-Ibadi   +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

Theoretical study of lithium clusters by electronic stress tensor [PDF]

, 2012
We study the electronic structure of small lithium clusters Li_n (n=2-8) using the electronic stress tensor. We find that the three eigenvalues of the electronic stress tensor of the Li clusters are negative and degenerate, just like the stress tensor of
Ichikawa, Kazuhide, Komazawa, Naoya, Nozaki, Hiroo, Tachibana, Akitomo   +3 more
core   +3 more sources

Intramolecular sp²-sp³ Disequalization of Chemically Identical Sulfonamide Nitrogen Atoms: Single Crystal X-Ray Diffraction Characterization, Hirshfeld Surface Analysis and DFT Calculations of N-Substituted Hexahydro-1,3,5-Triazines

Crystals, 2020
In this manuscript, the synthesis and single crystal X-ray diffraction characterization of four N-substituted 1,3,5-triazinanes are reported along with a detailed analysis of the noncovalent interactions observed in the solid state architecture to these ...
Alexey V. Kletskov, Diego M. Gil, Antonio Frontera, Vladimir P. Zaytsev, Natalia L. Merkulova, Ksenia R. Beltsova, Anna A. Sinelshchikova, Mikhail S. Grigoriev, Mariya V. Grudova, Fedor I. Zubkov   +9 more
doaj   +1 more source

Polarization and Charge Transfer in the Hydration of Chloride Ions

, 2009
A theoretical study of the structural and electronic properties of the chloride ion and water molecules in the first hydration shell is presented.
Bader R. F. W., David M. Rogers, Dommert F., Hille B., Ninham B., Stein W. D., Thomas L. Beck, Zhen Zhao   +7 more
core   +1 more source

A quantitative definition of hypervalency [PDF]

, 2015
From the inception of Lewis’ theory of chemical bonding, hypervalency has remained a point of difficulty that has not been fully resolved by the currently accepted qualitative definition of this term.
Durrant, Marcus
core   +1 more source

Application of the quantum theory of atoms in molecules (QTAIM) to the study of the enzymatic kinetic resolution of propranolol, an amino alcohol with pharmaceutical applications

Anais do VIII Simpósio de Estrutura Eletrônica e Dinâmica Molecular, 2020
Propranolol, ((R,S)-1-iso-propylamino-3-(1-naphthoxy)-2-propanol), is a β-adrenergic antagonist and is commercially available as a racemic mixture. Only the S-enantiomer has the desired therapeutic effect. Therefore, many researchers have been working on strategies to obtain S-propranolol with high enantiomeric purity.
D.A. Rincón, M.C. Daza, M. Doerr
openaire   +1 more source