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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Octacarbonyl Ion Complexes of Actinides [An(CO)8 ]+/- (An=Th, U) and the Role of f Orbitals in Metal-Ligand Bonding.
Chaoxian Chi,Sudip Pan,Jiaye Jin,Luyan Meng,Mingbiao Luo,Lili Zhao,Mingfei Zhou,Gernot Frenking,Gernot Frenking +8 more
TL;DR: Analysis of their electronic structures reveals that, along with the dominating 6d valence orbitals, there are significant 5f orbital participation in both the [An]←CO σ donation and [An?]→CO π back donation interactions in the cations and anions.
Journal ArticleDOI
Faster proton transfer dynamics of water on SnO2 compared to TiO2.
Nitin Kumar,Paul R. C. Kent,Andrei V. Bandura,James D. Kubicki,David J. Wesolowski,David R. Cole,Jorge O. Sofo +6 more
TL;DR: A local analysis based on the correlation between the stretching band of the O-H vibrations and the strength of H-bonds indicates that the faster proton jump activity on cassiterite is produced by a stronger H- bond formation between the surface and the hydration layer above the surface.
Journal ArticleDOI
Binding of inorganic oxo-anions to cationic cobaltammine: Synthesis, characterization, X-ray structures determination and DFT calculations of [Co(NH3)6]Cl2(ClO3), [Co(NH3)6]Br2(ClO3) and [Co(NH3)6]Cl2(IO3) · H2O
TL;DR: In this paper, single crystal X-ray structure determination of title complex salts revealed the presence of discrete ions, i.e., cation [Co(NH 3 ) 6 ] 3+ and mixed anions Cl − and ClO 3 - or Br − and O 3 -or Cl O 3 − or Cl O − and IO 3 -in the solid state.
Journal ArticleDOI
Three Nimesulide Derivatives: Synthesis, Ab Initio Structure Determination from Powder X-ray Diffraction, and Quantitative Analysis of Molecular Surface Electrostatic Potential
Tanusri Dey,Paramita Chatterjee,Paramita Chatterjee,Abir Bhattacharya,Sarbani Pal,Alok K. Mukherjee +5 more
TL;DR: In this paper, the crystal structures of nimesulide derivatives have been determined from laboratory powder X-ray diffraction data and the nature of intermolecular interactions in 2-4 has been analyzed through Hirshfeld surfaces and two-dimensional fingerprint plots.
Journal ArticleDOI
The use of atomic intrinsic polarizabilities in the evaluation of the dispersion energy.
András Olasz,Kenno Vanommeslaeghe,Kenno Vanommeslaeghe,Alisa Krishtal,Tamás Veszprémi,Christian Van Alsenoy,Paul Geerlings +6 more
TL;DR: The results on a series of nine dimers, involving neon, methane, ethene, acetylene, benzene, and CO(2), taken at their equilibrium geometry, indicate that when the C(6), C(8), and C(10) terms are taken into account, the resulting dispersion energies can be obtained deviating 3% or 8% from high level literature data.
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.