Journal ArticleDOI
Bonded-atom fragments for describing molecular charge densities
TLDR
In this article, a general and natural choice is to share the charge density at each point among the several atoms in proportion to their free-atom densities at the corresponding distances from the nuclei.Abstract:
For quantitative description of a molecular charge distribution it is convenient to dissect the molecule into well-defined atomic fragments. A general and natural choice is to share the charge density at each point among the several atoms in proportion to their free-atom densities at the corresponding distances from the nuclei. This prescription yields well-localized bonded-atom distributions each of which closely resembles the molecular density in its vicinity. Integration of the atomic deformation densities — bonded minus free atoms — defines net atomic charges and multipole moments which concisely summarize the molecular charge reorganization. They permit calculation of the external electrostatic potential and of the interaction energy between molecules or between parts of the same molecule. Sample results for several molecules indicate a high transferability of net atomic charges and moments.read more
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Binuclear Uranium(VI) Complexes with a “Pacman” Expanded Porphyrin: Computational Evidence for Highly Unusual Bis‐Actinyl Structures
TL;DR: On the basis of uranyl complexes reacting with a polypyrrolic ligand (H(4)L), a series of new binuclear uranium(VI) complexes with cation-cation interactions (CCI) are explored using relativistic density functional theory.
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Electronic Coupling Calculations for Bridge-Mediated Charge Transfer Using Constrained Density Functional Theory (CDFT) and Effective Hamiltonian Approaches at the Density Functional Theory (DFT) and Fragment-Orbital Density Functional Tight Binding (FODFTB) Level.
Natacha Gillet,Laura Berstis,Xiaojing Wu,Fruzsina Gajdos,Alexander Heck,Aurélien de la Lande,Jochen Blumberger,Marcus Elstner +7 more
TL;DR: Four methods to calculate charge transfer integrals in the context of bridge-mediated electron transfer are tested and appear to give reliable results for both TB and TS ET and present a good alternative to expensive ab initio methodologies for large systems involving long-range charge transfers.
Journal ArticleDOI
5-((1H-imidazol-1-yl)methyl)quinolin-8-ol as potential antiviral SARS-CoV-2 candidate: Synthesis, crystal structure, Hirshfeld surface analysis, DFT and molecular docking studies.
Dhaybia Douche,Yusuf Sert,Silvia Antonia Brandán,Ameed Ahmed Kawther,Bayram Bilmez,Necmi Dege,Ahmed El Louzi,Khalid Bougrin,Khalid Karrouchi,Banacer Himmi +9 more
TL;DR: In this paper, a potential new drug to treat SARS-CoV-2 infections and chloroquine analogue, 5-((1H-imidazol-1-yl)methyl)quinolin-8-ol (DD1) has been synthesized and characterized by FT-IR, 1H-NMR, 13C NMR, ultraviolet-visible, ESI-MS and single-crystal X-ray diffraction.
Journal ArticleDOI
First principle study of adsorption of boron-halogenated system on pristine graphyne
TL;DR: In this paper, the authors studied the adsorption of boron-halogenated system on pristine graphyne with the help of density functional theory using generalized gradient approximation.
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Minimizing Density Functional Failures for Non-Covalent Interactions Beyond van der Waals Complexes
TL;DR: The proposed state-of-the-art approaches have contributed to stress the crucial role of dispersion and improve their description in both straightforward van der Waals complexes and more challenging chemical situations.
References
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Journal ArticleDOI
Electronic Structures of Molecules XI. Electroaffinity, Molecular Orbitals and Dipole Moments
TL;DR: In this article, the authors show how electroaffinity and other data can be used in the approximate determination of the polarities of molecular orbitals and so of bonds, the results being expressed both in terms of coefficients in LCAO molecular orbits and the effective charges transferred.
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Properties of atoms in molecules. I. Proposed definition of the charge on an atom in a molecule
Peter Politzer,Roger R. Harris +1 more
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Analysis of Charge Distributions: Hydrogen Fluoride
C. W. Kern,Martin Karplus +1 more
TL;DR: In this article, a series of single-determinant SCF-LCAO-MO wavefunctions were used to study the changes that occur in the electron density as the Hartree-Fock solution is approached.