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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Interfacial charge rearrangement and intermolecular interactions: Density-functional theory study of free-base porphine adsorbed on Ag(111) and Cu(111)
TL;DR: This analysis reveals a surprising importance of substrate-mediated van der Waals interactions between 2H-P molecules, in contrast to negligible direct dispersion-corrected density-functional theory.
Journal ArticleDOI
A trifunctional modified separator based on Fe tetraaminophthalocyanine@rGO for lithium-sulfur batteries
TL;DR: In this article, a trifunctional cathode-side modified separator for lithium-sulfur (Li-S) batteries is developed from a self-assembled composite of Fe tetraaminophthalocyanine physically adsorbed on reduced graphene oxides, which provides effective trapping of lithium polysulfides (LiPSs), catalyzed sulfur redox, as well as suppressed formation of Li dendrites in one configuration.
Journal ArticleDOI
Does the molecular electrostatic potential reflect the effects of substituents in aromatic systems
TL;DR: It is shown that appropriately selected MEP values can quantitatively reflect the regiospecific effects of substituents on the aromatic ring and excellent correlation is established between the MEP values and substituent constants.
Journal ArticleDOI
Synthesis, characterization, and third-order nonlinear optical properties of a new neolignane analogue
Wesley F. Vaz,Jean M. F. Custodio,Rafael G. Silveira,Adailton N. Castro,Carlos Eduardo Maduro de Campos,Murilo M. Anjos,Guilherme R. Oliveira,Clodoaldo Valverde,Basílio Baseia,Basílio Baseia,Hamilton B. Napolitano +10 more
TL;DR: In this article, a supermolecule approach combined with an iterative electrostatic system whose atoms of the neighboring molecules are represented by point charges was used to provide a view of the non-linear optical behavior of the crystal 2-(4-nitrophenoxy)-1-phenylethanone (NPH-PE) in the static and dynamic cases.
Journal ArticleDOI
Influence of CO Poisoning on Hydrogen Chemisorption onto a Pt6 Cluster
TL;DR: In this paper, the reactivity of a Pt6 cluster toward H2 dissociative chemisorption in the presence of CO molecules using density functional theory (DFT) was investigated.
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.
Journal ArticleDOI
Properties of atoms in molecules. I. Proposed definition of the charge on an atom in a molecule
Peter Politzer,Roger R. Harris +1 more
Journal ArticleDOI
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.