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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Retention of the Zn−Zn bond in [Ge9Zn−ZnGe9]6− and Formation of [(Ge9Zn)−(Ge9)−(ZnGe9)]8− and Polymeric 1∞ [−(Ge9Zn)2−−]1
TL;DR: Copious computational analyses at a DFT-PBE0/def2-TZVPP/PCM level of theory confirm the experimental structures and support the stability of the two hypothetical ten vertex cluster fragments closo-[Ge9 Zn]2- and (paramagnetic) [Ge9Zn]3- .
Journal ArticleDOI
Heteronuclear cobalt(III)/sodium complexes with salen type compartmental Schiff base ligands: methylene spacer regulated variation in nuclearity
TL;DR: In this article, three heteronuclear cobalt(III)/sodium Schiff base complexes have been synthesized and characterized by elemental and spectral analysis, and the structures of all three complexes were confirmed by single crystal X-ray analyses.
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A novel method for removing organic sulfur from high-sulfur coal: Migration of organic sulfur during microwave treatment with NaOH-H2O2
Shuangshuang Cai,Shengfu Zhang,Yuyang Wei,Farooq Sher,Liangying Wen,Jian Xu,Jie Dang,Hu Liwen +7 more
TL;DR: In this paper, a novel technology of removing organic sulfur from coal was proposed by microwave irradiation combined with NaOH-H2O2, and the organic sulfur removal degree and the transformation of sulfur-containing compounds in coal was also analyzed using Inductively coupled plasma (ICP) and Fourier transform infrared (FTIR) during desulfurization.
Journal ArticleDOI
Halogen Bonding and Other Iodine Interactions in Crystals of Dihydrothiazolo(oxazino)quinolinium Oligoiodides from the Electron-Density Viewpoint
TL;DR: In this paper, the spatial organization of electron density in dihydrothiazolo(oxazino)quinolinium crystals with oligoiodide anions of various structures has been studied on the basis of 3D periodic Kohn-Sham calculations.
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Metal electrode–chemisorbate bonding: General influence of surface bond polarization on field-dependent binding energetics and vibrational frequencies
TL;DR: In this article, the dependence of the binding energy, Eb, stretching frequency, νM-A, and equilibrium bond length, req, of metal-adsorbate bonds on the external interfacial field (F), and hence surface potential of relevance to electrochemical systems, are described in terms of potential energy surface and bond-polarization parameters.
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.