Results 91 to 100 of about 6,048 (214)
, 2018 Electronic structure, adsorption energies, PDOS & QTAIM analysis.
Filipe Teixeira +3 more
core +1 more source
Исследование электронного строения свободных радикалов в рамках QTAIM. 1-алкен-2-илы [PDF]
, 2015 Методом DFT B3LYP/6-311++G(3df,3pd) найдено равновесное строение и в рамках «квантовой теории атомов в молекуле» (QTAIM) изучено распределение электронной плотности свободных радикалов вида CH3(CH2)nC ...
Орлов, Ю.Д. +3 more
core +1 more source
Coordination‐Driven Direct C─H Metalation of N‐Heterocycles With a Superbasic Co(II) Amide Co(TMP)2
Angewandte Chemie, Volume 138, Issue 34, 17 August 2026.By enabling regioselectivities that are inaccessible with conventional bases, this study introduces a Co(II) amide platform for the deprotonative C─H metalation of sensitive N‐heterocycles. Subsequent interception of the resulting Co(II) intermediates with external oxidants affords a family of sterically congested, TMP‐substituted heterocycles via C─N ...
Na Jin +3 more
wiley +2 more sources
Physical meaning of the QTAIM topological parameters in hydrogen bonding
Journal of Molecular Modeling, 2014 This work examined the local topological parameters of charge density at the hydrogen bond (H-bond) critical points of a set of substituted formamide cyclic dimers and enolic tautomers. The analysis was performed not only on the total electron density of the hydrogen bonded complexes but also on the intermediate electron density differences derived ...
Duarte, Darío Jorge Roberto +2 more
openaire +3 more sources
Dual Activation of H2 and CO2 by a Pincer‐Type Ni–Zn Heterobimetallic Complex
Angewandte Chemie, Volume 138, Issue 34, 17 August 2026.A bimetallic Ni−Zn complex performs sequential activations of H2 (1 equiv) and CO2 (2 equiv). This bimetallic cooperativity is attributed to the weak Lewis acidic nature of Zn(II), which promotes fluxional ligand binding. Namely, an X‐type ligand at Ni, where X is hydride or formate, toggles between two different binding modes: bridging Zn(μ‐X)Ni and ...
Krishnendu Dey +3 more
wiley +2 more sources
An IQA/QTAIM Approach to the Chalcogen Bond
Communications in Computational ChemistryChalcogen bonds (ChBs) are often interpreted as $\sigma$-hole driven electrostatic interactions between a chalcogen atom and a Lewis base, yet their covalent character remains under active discussion. Here, we present a real-space, reference-free study of prototypical $X_2\mathrm{Ch}\cdots X^-$ complexes ($X=\mathrm{F}, \mathrm{Cl}$; $\mathrm{Ch ...
Fernando Jiménez-Grávalos +2 more
openaire +1 more source
Chemistry – A European Journal, Volume 32, Issue 33, 1 September 2026.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 +8 more
wiley +1 more source
Chirality reversal with the carrier-envelope phase: A next generation QTAIM interpretation [PDF]
Simulated circularly-polarized 10 fs laser pulses that induce a mixture of excited states are applied to ethane. Additionally, the carrier-envelope phase (CEP) angle ϕ, that quantifies the relationship between the time-varying direction of electric (E ...
Xu, Tianlv +11 more
core +1 more source
The hydrogen bond – practice and QTAIM theory
RSC Adv., 2014 IR intensities in the spectra of H-complexes as a source of electron-density data ρ ( r c ) (e a −3 ) = 10 −2 (Δ A
openaire +1 more source
ESTUDIO COMPUTACIONAL DE LA INTERACCIÓN N∙∙∙C EN SISTEMAS MOLECULARES (R)NN-CO2 (N=1,2,3)
Química NovaThe structures and molecular interactions of (R)nN-CO2 complexes of amines and CO2 in the gas phase were computationally studied by using ab-initio methods and quantum theory of atoms in molecules (QTAIM).
Cristian J. Guerra +2 more
doaj +1 more source