Results 81 to 90 of about 6,329 (206)

Uma comprovação químico-quântica sobre a formação de ligações de hidrogênio e interações secundárias em sistemas heterocíclicos intermoleculares [PDF]

Orbital: The Electronic Journal of Chemistry, 2009
Original Abstract (in Portuguese): Realizamos um estudo teórico sobre a topologia da densidade de carga dos complexos C2H4O···C2H2 e C2H4S···C2H2. Através de cálculos da Teoria Quântica de Átomos em Moléculas (QTAIM – Quantum Theory of Atoms in Molecules)
Boaz Galdino de Oliveira, Regiane de Cássia Maritan Ugulino de Araújo, Antonio Bezerra de Carvalho, Mozart Neves Ramos   +3 more
doaj  

Field‐Assisted Substrate Ionization as a Plausible Initiating Step in Enzyme Catalysis

International Journal of Quantum Chemistry, Volume 126, Issue 19, October 5, 2026.
Strong, spatially heterogeneous electrostatic fields within enzyme active sites may facilitate field‐assisted electron tunneling from bound substrates, transiently generating radical‐cation character and opening alternative pathways for catalytic activation.
Marianne Kerleaux, Florian Regnier, Jean‐Nicolas Vigneau, Chérif F. Matta   +3 more
wiley   +1 more source

The Preparatory (Anti)Bonding Character of Molecular Orbitals

Advanced Science, Volume 13, Issue 55, 5 October 2026.
Herein, a concept to qualitatively predict changes in bond dissociation energies upon reduction or oxidation of molecular compounds is introduced. Changing the population of so‐called preparatory molecular orbitals influences how molecular fragments are relaxing after bond cleavage, which is shown for isolated organometallic aluminum compounds as well ...
Jonas O. Wenzel, Johannes Werner, Pascal Weisenburger, Joachim Podlech, Ralf Köppe, Ingo Krossing, Dieter Fenske, Andreas Reiß, Claus Feldmann, Israel Fernández, Frank Breher   +10 more
wiley   +1 more source

The 9-barbaralyl and related C₉H₉⁺ carbocations — A QTAIM-DI-VISAB computational study

, 2010
QTAIM-DI-VISAB analyses were used to characterize the bonding of the 9-barbaralyl cation, related C9H9+ cations, and rearrangement transition states. These analyses involved obtaining quantum theory of an atom in a molecule (QTAIM) molecular graphs and ...
Nick H. Werstiuk
core   +1 more source

Size evolution relativistic DFT-QTAIM study on the gold cluster complexes Au4-S-CnH2n-S'-Au4' (n=2-5) [PDF]

, 2016
We introduce relativistic density functional theory (DFT) calculations on the gold cluster complexes (cluster-molecule-cluster) Au4-S-CnH2n-S'-Au4' (n=2-5). The structural, electronic and relativistic (ZORA) Bader's quantum theory of atoms in molecules
Baltazar-Méndez, María I., Uribe, Emilbus A., Castillo-Alvarado, F.L., Rodríguez, Juan I., Autschbach, Jochen, Gutiérrez-González, Israel   +5 more
core   +1 more source

Dynamic and Static Nature of Br4σ(4c–6e) and Se2Br5σ(7c–10e) in the Selenanthrene System and Related Species Elucidated by QTAIM Dual Functional Analysis with QC Calculations

Bioinorganic Chemistry and Applications, 2020
The nature of Br4σ(4c–6e) of the BBr-∗-ABr-∗-ABr-∗-BBr form is elucidated for SeC12H8(Br)SeBr---Br-Br---BrSe(Br)C12H8Se, the selenanthrene system, and the models with QTAIM dual functional analysis (QTAIM-DFA). Asterisks (∗) are employed to emphasize the
Satoko Hayashi, Taro Nishide, Waro Nakanishi   +2 more
doaj   +1 more source

Исследование Электронного строения свободных радикалов в рамках QTAIM. CH3(CH2)nCH≡C [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)nCH≡
Орлов, Ю.Д., Чернова, Е.М., Туровцев, В.В., Ситников, В.Н.   +3 more
core   +1 more source

Li and Na Adsorption on Graphene and Graphene Oxide Examined by Density Functional Theory, Quantum Theory of Atoms in Molecules, and Electron Localization Function

Molecules, 2019
Adsorption of Li and Na on pristine and defective graphene and graphene oxide (GO) is studied using density functional theory (DFT) structural and electronic calculations, quantum theory of atoms in molecules (QTAIM), and electron localization function ...
Nicholas Dimakis, Isaiah Salas, Luis Gonzalez, Om Vadodaria, Korinna Ruiz, Muhammad I. Bhatti   +5 more
doaj   +1 more source

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, Angelina, Emilio Luis, Peruchena, Nelida Maria   +2 more
openaire   +3 more sources

An IQA/QTAIM Approach to the Chalcogen Bond

Communications in Computational Chemistry
Chalcogen 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, Alexander S. Novikov, Ángel Martín Pendás   +2 more
openaire   +1 more source