Identification of carbonium and carbenium ions by QTAIM [PDF]
Journal of the Brazilian Chemical Society, 2009 A ferramenta de Gassman-Fentiman da demanda crescente de eletrons foi usada para identificar ions carbenios e ions carbonios. Contudo, devido ao seu entendimento ambiguo, ela foi pivo de uma disputa historica. Nos aplicamos a metodologia da Teoria Quântica de Atomos em Moleculas - QTAIM - para caracterizar ions carbenios e ions carbonios de uma forma ...
Firme, Caio Lima +2 more
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QTAIM Based Computational Assessment of Cleavage Prone Bonds in Highly Hazardous Pesticides
ToxicsHighly Hazardous Pesticides (HHPs) pose severe risks to human health and the environment, making it essential to understand their molecular stability and degradation pathways. In this study, the Quantum Theory of Atoms in Molecules (QTAIM) was applied to
Andrés Aracena +3 more
doaj +2 more sources
(Ro)vibrational Spectroscopic Constants, Lifetime and QTAIM Evaluation of Fullerene Dimers Stability [PDF]
Molecules, 2023 The iconic caged shape of fullerenes gives rise to a series of unique chemical and physical properties; hence a deeper understanding of the attractive and repulsive forces between two buckyballs can bring detrimental information about the structural ...
Rodrigo A. Lemos Silva +6 more
doaj +3 more sources
Lewis Acid Properties of Tetrel Tetrafluorides—The Coincidence of the σ-Hole Concept with the QTAIM Approach [PDF]
Crystals, 2017 Tetrel bond is analysed for a series of ZF4 (Z = C, Si, Ge) complexes with one and two NH3 or AsH3 ligands. The MP2/aug-cc-pVTZ calculations were performed and supported by results of the Quantum Theory of “Atoms in Molecules” (QTAIM) and the Natural ...
Sławomir J. Grabowski
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The Conceptual and Mathematical Foundations of the MC-QTAIM [PDF]
, 2022 This is a polished version of v2 ...
Shahbazian, Shant
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QTAIM analysis dataset for non-covalent interactions in furan clusters [PDF]
Data in Brief, 2022 Furan clusters are very important to understand the dynamics and properties of the furan solvent. They can be used combined with quantum cluster equilibrium theory to theoretically determine the thermodynamics properties of the furan solvent. To understand the structures of the furan clusters, one needs to understand the non-covalent interactions that ...
Alhadji Malloum, Jeanet Conradie
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The MC-QTAIM: A framework for extending the atoms in molecules analysis beyond purely electronic systems [PDF]
, 2022 The quantum theory of atoms in molecules, QTAIM, is employed to identify AIM and quantify their interactions through the partitioning of molecule into atomic basins in the real space and it is confined only to the purely electronic systems composed of ...
Shahbazian, Shant
core +1 more source
Halogen Bonding Provides Heterooctameric Supramolecular Aggregation of Diaryliodonium Thiocyanate
Crystals, 2020 The crystal structure of the newly synthesized 4-methoxyphenyl(phenyl)iodonium thiocyanate, [PhI(4-C6H4OMe)](SCN), represents the first example of 16-membered cyclic heterooctamer formed by halogen bonding between the iodonium cation and SCN− ...
Natalia S. Soldatova +7 more
doaj +1 more source
QTAIM-Based Local Potential Energy Model: Applications and Limitations to Quantify the Binding Energy of Intra/intermolecular Interactions [PDF]
, 2020 In previous work, we developed the local potential energy model, LPE, based on the electrostatic force and QTAIM topological data to quantify classical hydrogen bond energies.
CAIO, FIRME
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DMSO clusters: QTAIM analysis dataset
, 2022 The data contains the QTAIM properties of the DMSO clusters. Critical points and their related properties are provided in the attached spreadsheet excel file.THIS DATASET IS ARCHIVED AT DANS/EASY, BUT NOT ACCESSIBLE HERE.
Malloum, A (via Mendeley Data)
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