Results 61 to 70 of about 5,247 (193)
Effect of Substitution of Hydrogen Atoms in the Molecules of Anthrone and Anthraquinone
Molecules, 2021 The geometry of anthrone and anthraquinone—natural substances of plant origin—was investigated under the substitution of hydrogen atoms in side aromatic ring and, for anthrone, also in the central ring. A significant influence of substitution on geometry
Małgorzata Szymańska, Irena Majerz
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Materials Research Express, 2022 In this research, the encapsulation and intermolecular non-bonded interactions of an anticancer drug, Diethylstilbestrol (DES), into the inner surfaces of BNNT (8,8–12) were investigated. All Density Functional Theory (DFT) calculations were performed in
Maryamossadat Hosseinzadeh +3 more
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QTAIM Characteristics of Halogen Bond and Related Interactions
, 2016 Different types of noncovalent interactions such as, for example, halogen bond, hydrogen bond, and dihalogen bond are analyzed. The analysis is based on ab initio calculations which were performed on complexes of the F3CCl molecule.
Sławomir J. Grabowski (1969021)
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On the Physical Nature of Halogen Bonds: A QTAIM Study
, 2016 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–).
Laurent Joubert (1596598) +2 more
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QTAIM analysis dataset for non-covalent interactions in furan clusters
, 2021 Furan clusters are very important to understand the dynam- ics and properties of the furan solvent. They can be used combined with quantum cluster equilibrium theory to theo- retically determine the thermodynamics properties of the fu- ran solvent.
Conradie, Jeanet, Malloum, Alhadji
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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 +3 more
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QTAIM and the Interactive Conception of Chemical Bonding [PDF]
, 2018 Quantum physics is the foundation for chemistry, but the concept of chemical bonding is not easily reconciled with quantum mechanical models of molecular systems. The quantum theory of atoms in molecules (QTAIM), developed by Richard F.W.
Esser, Stephen
core
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 +5 more
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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 +2 more
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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 +2 more
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