Results 71 to 80 of about 3,461 (198)

The conceptual and mathematical foundations of the MC-QTAIM

, 2022
The concept of atoms in molecules (AIM) is one of the cornerstones of the structural theory of chemistry however, in contrast to the free atoms a comprehensive quantum mechanical theory of AIM has never been proposed.
Shahbazian, Shant
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Synthesis, structural characterization, Hirshfeld surface analysis and QTAIM analysis of 3-(4-cyanothiophen-3-yl)-[1,2,4]selenadiazolo[4,5-a]pyridin-4-ium chloride

Acta Crystallographica Section E: Crystallographic Communications
The title compound, C11H6N3SSe+·Cl−, produced by the reaction between 3,4-dicyanothiophene and 2-pyridylselenyl chloride was isolated as a salt that crystallizes in the triclinic space group P1. Notable features include strong chalcogen interactions (Se..
Alexander A. Sapronov, Evgeny A. Dukhnovsky, Alexey S. Kubasov, Alexander S. Novikov, Maria M. Grishina, Ekaterina V. Dobrokhotova, Milena R. Komarovskikh, Namiq Q. Shikhaliyev, Mehmet Akkurt, Ajaya Bhattarai, Alexander G. Tskhovrebov   +10 more
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A new chapter in the problem of the reduction of chemistry to physics: The Quantum Theory of Atoms in Molecules

, 2019
The problem of the reduction of chemistry to physics has been traditionally addressed in terms of classical structural chemistry and standard quantum mechanics.
Lombardi, Olimpia Iris, Jaimes Arriaga, Jesus Alberto, Fortin, Sebastian Ezequiel   +2 more
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Conformational preferences of Ac-Gly-NHMe in solution

, 2015
The authors thank a Grant # 2012/03933-5, São Paulo Research Foundation (FAPESP) for providing financial support for this research and a scholarship to RAC #2011/01170-1 (FAPESP).
Cormanich, Rodrigo Antonio, Rittner, Roberto, Buehl, Michael   +2 more
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Replacement effects of terminal hydrogens of diborane with fluorine on the interaction with borazanaphthalene

Results in Chemistry
In this research, the interaction between diborane (B2H6) and borazanaphthalene (BN) was explored at M062X/6-311G(d,p) level of theory. Replacement effects of terminal hydrogens of diborane with fluorine atoms were illustrated.
Reza Ghiasi, Nahid Shajari
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NATURALEZA DE LAS INTERACCIONES Mδ+...δ+C-Oδ- EN CARBONILOS METÁLICOS. UN ESTUDIO BASADO EN LA TOPOLOGÍA DE LA DENSIDAD DE CARGA ELECTRÓNICA Y SU FUNCIÓN LAPLACIANA

Química Nova, 2016
The nature of the metal-ligand interactions, in the [Ti(CO)6]2-, [V(CO)6]-, [Cr(CO)6], [Mn(CO)6]+, [Fe(CO)6]2+ and [Co(CO)6]3+ complexes has been studied by means of topological analyses of the electron charge density, using the Quantum Theory of Atoms ...
Gabriel J. Buralli, Darío J. R. Duarte, Nélida M. Peruchena   +2 more
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Bonding in Classical and Nonclassical Transition Metal Carbonyls: The Interacting Quantum Atoms Perspective

, 2010
Chemical bonding in simple transition metal carbonyls is examined under the interacting quantum atoms approach (IQA), which provides an energetic viewpoint within the quantum theory of atoms in molecules (QTAIM).
Blanco, M.A., Pendas, A.M., Sironi, A., M. A. Blanco, Tiana, D., Macchi, P., D. Tiana, E. Francisco, Tiana, Davide, Francisco, E., Martín Pendás, A., A. Martín Pendás, A. Sironi, Blanco, M. A., P. MacChi, Sironi, Angelo   +15 more
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The quantum theory of atoms in molecules and its role in the reduction of chemistry to physics [PDF]

, 2019
Fil: Arriaga, Jesús Alberto Jaimes. Universidad de Buenos Aires; Argentina.Fil: Arriaga, Jesús Alberto Jaimes. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina.Fil: Fortin, Sebastian. Consejo Nacional de Investigaciones Científicas y
Arriaga, Jesús Alberto Jaimes, Fortin, Sebastian   +1 more
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Beyond the molecular orbital conception of electronically excited states through the quantum theory of atoms in molecules

, 2014
We show that the use of the quantum theory of atoms in molecules (QTAIM) in electronically excited states allows expanding the knowledge that the molecular orbital (MO) framework provides about electronic rearrangements. Despite that historical prejudice
Mosquera, Ricardo A. (Departamento de Química Física, Universidade de Vigo), Pendás, Ángel Martín (Departamento de Química Física y Analítica, Facultad de Química, Universidad de Oviedo), González, Leticia (Department of Theoretical Chemistry, Faculty of Chemistry, University of Vienna), Ferro-Costas, David (Departamento de Química Física, Universidade de Vigo)   +3 more
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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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