Results 21 to 30 of about 2,403 (150)

Extending El Sayed's Rule by 1(n,π*)–3(n,π*) Rotation via Intramolecular Secondary Interaction Enables Room‐Temperature Circularly Polarized Phosphorescence in Solution

Angewandte Chemie, EarlyView.
Weak but skilled: Our results highlight the crucial role of intramolecular secondary interactions to induce an efficient ISC between formally identical 1(n,π*) and 3(n,π*) states in chiral thionated phthalimide derivatives. This unprecedented type of inter‐system crossing (ISC) extends the usual thinking of the El‐Sayed principle and enables the ...
Oscar Charpentier, Marie Guesdon, Catherine Demangeat, Maher Hojorat, Joseph Young, Emrys W. Evans, Vincent Dorcet, Nicolas Galland, Denis Jacquemin, Ludovic Favereau   +9 more
wiley   +2 more sources

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

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

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

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

Short Sb···Sb Contacts in Polymorphic Tris(p‐Tolyl)Antimony: A Hallmark of Organoantimony(III) Solid‐State Chemistry?

Angewandte Chemie, Volume 138, Issue 41, 5 October 2026.
Discovery of polymorphism in solid tris(p‐tolyl)antimony(III) highlighted short, direct antimony‐antimony contacts, with interatomic separation shorter than the sum of the van der Waals radii, and calculated interaction energy of ca. 26 kJ mol−1 that includes a significant dispersion component.
Imogen Suh, Michael Ferguson, Filip Topić, Fu‐Qiang Gong, Mihails Arhangelskis, Hatem M. Titi, D. Scott Bohle, Vinko Nemec, Levente Kiss, Andrew J. Morris, Cristian Silvestru, Dominik Cinčić, Tomislav Friščić   +12 more
wiley   +2 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

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