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
Citations
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Photodegradation of Seven Bisphenol Analogues by Bi5O7I/UiO-67 Heterojunction: Relationship between the Chemical Structures and Removal Efficiency
TL;DR: In this article, a 4:1-Bi5O7I/UiO-67 heterojunction was used to degrade seven bisphenol analogues in one hour and the reaction rate constant k displayed a positive correlation with the Hirshfeld charge q (N) of tertiary butyl carbon attached with different substituent groups.
Journal ArticleDOI
Exploration of supramolecular layer and bi-layer architecture in M(II)–PPP complexes: Structural elucidation and Hirshfeld surface analysis [PPP = 4-(3-Phenylpropyl)pyridine, M = Cu(II), Ni(II)]
TL;DR: In this article, two metal organic frameworks (MOFs) based on different metal cores, namely [Cu(ppp) 2 Cl 2 ] 3 (1 ) and [Ni( ppp) 4 Cl 2 ], have been synthesized under hydrothermal conditions and characterized by single crystal X-ray diffraction analyses.
Journal ArticleDOI
Oxidation States from Wave Function Analysis
TL;DR: A simple and general scheme to derive from wavefuntion analysis the most appropriate atomic/fragment electron configurations in a molecular system, from which oxidation states can be inferred, is introduced.
Journal ArticleDOI
Entropy displacement and information distance analysis of electron distributions in molecules and their Hirshfeld atoms
TL;DR: In this article, the displacements of the Shannon entropy and its density relative to the corresponding reference values for the overlapping densities of the free atoms of the isoelectronic "promolecule" are investigated for selected small molecules and propellane systems.
Journal ArticleDOI
Multi-Photon Absorption in Metal-Organic Frameworks.
Raghavender Medishetty,Lydia Nemec,Venkatram Nalla,Sebastian Henke,Marek Samoc,Karsten Reuter,Roland A. Fischer +6 more
TL;DR: It is demonstrated how metal-organic frameworks (MOFs), a novel NLO solid-state materials class, can be designed for exceptionally strong MPA behavior.
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
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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.