Results 81 to 90 of about 2,837 (184)

Thiol–Michael Addition to a Quinolin‐2‐One–Isoxazole Dye in Cationic CTABr Micellar Media: Insights From Experiments and Theory

ChemistryOpen, Volume 15, Issue 8, August 2026.
We report the reactivity of DQI toward bisulfite in CTABr micelles. CTABr enhances DQI fluorescence and promotes the reaction by increasing the solubility and local concentration. Spectroscopy, NMR, and DFT support the formation of a DQI•SO3H Michael adduct and identify preferred reactive sites. Herein we report an experimental and theoretical study of
Guillermo E. Quintero, Kevin Droguett, Costantino Zazza, Margarita E. Aliaga   +3 more
wiley   +1 more source

Exploring the adsorption behavior of N-octyl pyridinium ionic liquids on graphene: Insights into reactivity and stability

Journal of Ionic Liquids
Density Functional Theory (DFT) and Quantum Theory of Atoms in Molecules (QTAIM) are used in this work to examine the adsorption and interaction mechanisms of the N-octyl pyridinium cation (OP) on graphene.
Kayim Pineda-Urbina, Gururaj Kudur Jayaprakash, Roberto Flores-Moreno, Ulises G. Reyes-Leaño, Zeferino Gómez-Sandoval, José Manuel Flores-Álvarez, Henry Nicole González-Ramírez, Bhavana Rikhari   +7 more
doaj   +1 more source

Atoms in Molecules (QTAIM) – Flash lesson

, 2014
As far as population analysis methods goes, the Quantum Theory of Atoms in Molecules (QTAIM) a.k.a Atoms in Molecules (AIM) has become a popular option for defining atomic properties in molecular systems, however, its calculation is a bit tricky and maybe not as straightforward as Mulliken's or NBO.
openaire   +1 more source

Deep Eutectic Solvent‐Type Mixture as a Green Catalyst in the Solvent‐Free Cycloaddition of CO2 and Epoxides

ChemSusChem, Volume 19, Issue 14, 29 July 2026.
A green, metal‐free catalytic system based on a deep eutectic solvent‐type mixture of tetrabutylammonium iodide and levulinic acid enables the solvent‐free cycloaddition of carbon dioxide (CO2) to epoxides. Cooperative acid–nucleophile activation affords cyclic carbonates in up to 95% yield at atmospheric pressure using only 1.4 mol% of catalyst.
Tatiana Martí, Xavier Marset, Celia Guillem, Gabriela Guillena, Santiago Aparicio, Diego J. Ramón   +5 more
wiley   +1 more source

Expansion of the Metal‐Involving Noncovalent Interaction Repertoire: The Case of Pd(II) and Pt(II) Triel Bonding

ChemPhysChem, Volume 27, Issue 13, 14 July 2026.
This study reveals that square planar Pd and Pt complexes can act as nucleophiles, forming directional triel bonds with boron‐based acceptors. Using energy decomposition analysis (EDA), quantum theory of atoms in molecules (QTAIM), and natural bond orbital (NBO), we demonstrate a transition from dispersion‐driven to dative‐covalent interactions.
Rosa M. Gomila, Antonio Frontera
wiley   +1 more source

Is a more predictable QTAIM possible? [PDF]

Acta Crystallographica Section A Foundations of Crystallography, 2011
Pendás A. Martín, M. G. Revilla, E. Francisco   +2 more
openaire   +1 more source

Quantum Topological Atomic Properties of 44K molecules

Scientific Data
We present a data set of quantum topological properties of atoms of 44K randomly selected molecules from the GDB-9 data set. These atomic properties were obtained as defined by the quantum theory of atoms in molecules (QTAIM) within an atomic basin, a ...
Brandon Meza-González, David I. Ramírez-Palma, Pablo Carpio-Martínez, David Vázquez-Cuevas, Karina Martínez-Mayorga, Fernando Cortés-Guzmán   +5 more
doaj   +1 more source

Wavefunction analysis. The QTAIM and the molecular graph

, 2021
A molecular graph is usually drawn from a set of ad hoc rules that started with G. N. Lewis. In these recipes, electron counting, chemical intuition, and interatomic distances play a major role. To answer the question, are these two atoms bonded or not?
openaire   +1 more source

DFT and QTAIM analysis of fluorenol and fluorenone in molecular nanoelectronics

Scientific Reports
This study investigates the electronic properties of Fluorenone (A) and Fluorenol (B) for potential applications in molecular nanoelectronics. Using Density Functional Theory (DFT), Quantum Theory of Atoms in Molecules (QTAIM), and Landauer transport theory, we analyze the impact of electric fields on their conductivity and structural stability ...
openaire   +2 more sources

Chemical neighborhood exploration for substrate discovery in biocatalysis. [PDF]

Proc Natl Acad Sci U S A
Solovev YV, Kostin NN, Prokopenko YA, Masson P, Smirnov IV, Zhang H, Zheng W, Yaroshevich IA, Stepanov AV, Popov PA, Gabibov AG.   +10 more
europepmc   +1 more source