Results 41 to 50 of about 5,423 (180)

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

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

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

QTAIM and IRC studies for the evaluation of activation energy on the C=P, C=N and C=O Diels-Alder reaction

Heliyon, 2020
In Diels-Alder reaction of 1,3-butadiene with hetero-dienophiles, the substitution of a carbon by a heteroatom as N, O and P on the dienophile decreases the activation energy, particularly for the phosphorus.
Imad Hammoudan, Samir Chtita, Driss Riffi-Temsamani   +2 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

Quantum chemical topological analysis of hydrogen bonding in HX…HX and CH3X…HX dimers (X = Br, Cl, F) [PDF]

, 2014
We present a systematic investigation of the nature and strength of the hydrogen bonding in HX···HX and CH3X…HX (X = Br, Cl and F) dimers using ab initio MP2/aug-cc-pVTZ calculations in the framework of the quantum theory of atoms in molecules (QTAIM ...
Andres, Juan, Cormanich, Rodrigo A., Cunha, Elaine F. F. da, Freitas, Matheus P., La Porta, Felipe A., Longo, Elson, Ramalho, Teodorico C., Rittner, Roberto, Santiago, Régis T.   +8 more
core   +2 more sources

Multicenter (FX)n/NH3 Halogen Bonds (X = Cl, Br and n = 1–5). QTAIM Descriptors of the Strength of the X∙∙∙N Interaction

Molecules, 2017
In the present work an in depth deep electronic study of multicenter XBs (FX)n/NH3 (X = Cl, Br and n = 1–5) is conducted. The ways in which X∙∙∙X lateral contacts affect the electrostatic or covalent nature of the X∙∙∙N interactions are explored at the ...
Gabriel J. Buralli, Andre N. Petelski, Nélida M. Peruchena, Gladis L. Sosa, Darío J. R. Duarte   +4 more
doaj   +1 more source

Selenoxides as Excellent Chalcogen Bond Donors: Effect of Metal Coordination

Molecules, 2022
The chalcogen bond has been recently defined by the IUPAC as the attractive noncovalent interaction between any element of group 16 acting as an electrophile and any atom (or group of atoms) acting as a nucleophile.
Sergi Burguera, Rosa M. Gomila, Antonio Bauzá, Antonio Frontera   +3 more
doaj   +1 more source

DFT investigation of adsorptions of C2×2 and C2×4 (X=H, F) molecules on Ni-decorated Mg4O4 nanoclusters

Chemical Physics Impact
In this research, adsorptions of C2×2 and C2×4 (X = H, F) molecules on the Mg4O4 cluster and Ni-decorated Mg4O4 nanoclusters was inspected at the LC-ωPBE/6–311G(d,p) level of theory. Energetic aspects of adsorption process were exemplified.
Shahin Abasaltian, Reza Ghiasi, Sahar Baniyaghoob   +2 more
doaj   +1 more source