Results 11 to 20 of about 5,247 (193)
The Cis-Effect Explained Using Next-Generation QTAIM [PDF]
Molecules, 2022 We used next-generation QTAIM (NG-QTAIM) to explain the cis-effect for two families of molecules: C2X2 (X = H, F, Cl) and N2X2 (X = H, F, Cl). We explained why the cis-effect is the exception rather than the rule.
Yuting Peng +7 more
doaj +6 more sources
The Conceptual and Mathematical Foundations of the MC-QTAIM
, 2022 This is a polished version of v2 ...
Shahbazian, Shant
openaire +3 more sources
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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(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
doaj +2 more sources
On the Physical Nature of Halogen Bonds: A QTAIM Study
The Journal of Physical Chemistry A, 2013 In this article, we report a detailed study on halogen bonds in complexes of CHCBr, CHCCl, CH2CHBr, FBr, FCl, and ClBr with a set of Lewis bases (NH3, OH2, SH2, OCH2, OH(-), Br(-)). To obtain insight into the physical nature of these bonds, we extensively used Bader's Quantum Theory of Atoms-in-Molecules (QTAIM).
Syzgantseva, Olga A. +2 more
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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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Halogen and Hydrogen Bonding in Halogenabenzene/NH3 Complexes Compared Using Next-Generation QTAIM [PDF]
Molecules, 2019 Next-generation quantum theory of atoms in molecules (QTAIM) was used to investigate the competition between hydrogen bonding and halogen bonding for the recently proposed (Y = Br, I, At)/halogenabenzene/NH3 complex. Differences between using the SR-ZORA
Shuman Li +5 more
doaj +2 more sources
Wavefunction analysis. The QTAIM and the molecular graph [PDF]
, 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?
Valerio García, Ana
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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)
core +1 more source