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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1,3-Cationic Alkylidene Migration of Nonclassical Carbocation: A Density Functional Theory Study on Gold(I)-Catalyzed Cycloisomerization of 1,5-Enynes Containing Cyclopropene Moiety
Qinghai Zhou,Yuxue Li +1 more
TL;DR: An unprecedented pathway containing two consecutive 1,3-cationic alkylidene migrations of nonclassical carbocation intermediates derived from norbornenyl cation, rather than the generally considered Wagner-Meerwein 1,2-alkyl migrations was found.
Journal ArticleDOI
Dependence of dispersion coefficients on atomic environment.
TL;DR: The XDM model is applied to examine the dependence of dispersion coefficients on changes in atomic environment, such as charge, oxidation state, and hybridization, and the variations in dispersion coefficient variations are assessed for selected chemical examples.
Journal ArticleDOI
Density Functional Theory Investigation of the Redox Properties of Tricyclopentadienyl- and Phospholyluranium(IV) Chloride Complexes
TL;DR: Interestingly, the excellent correlation between variations of the uranium Hirschfeld charges following U(IV)/U(III) electron capture and E(1/2) is found, which allowed one to estimate theoretically the half-wave reduction potential of [Cp*(3)UCl].
Journal ArticleDOI
Influence of Silver Doping on the Photoluminescence of Protected AgnAu25–n Nanoclusters: A Time-Dependent Density Functional Theory Investigation
TL;DR: In this paper, the effect of silver doping on the electronic properties and photoluminescence of a class of structurally similar AgnAu25−n2+ nanoclusters (0 ≤ n ≤ 13) was investigated by means of time-dependent density functional calculations.
Journal ArticleDOI
Strong Electron-Donating Ligands Accelerate the Protodeauration Step in Gold(I)-Catalyzed Reactions: A Quantitative Understanding of the Ligand Effect
Carlo Alberto Gaggioli,Gianluca Ciancaleoni,Daniele Zuccaccia,Daniele Zuccaccia,Giovanni Bistoni,Giovanni Bistoni,Leonardo Belpassi,Francesco Tarantelli,Paola Belanzoni +8 more
TL;DR: In this paper, a theoretical exploration of the ligand electronic effect in the protodeauration step of a model gold(I) cyclization reaction was conducted, for which experimental data were available.
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.