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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Role of MAO in Chromium-Catalyzed Ethylene Tri- and Tetramerization: A DFT Study
TL;DR: The successful [Ph2PN(iPr)PPh2]Cr-catalyzed trimerization and tetramerization of ethylene to 1-hexene and 1-octene requires the presence of a cocatalyst, of which methylaluminoxane (MAO) is particu...
Journal ArticleDOI
Synthesis and stability of xenon oxides Xe2O5 and Xe3O2 under pressure
Agnès Dewaele,Nicholas A. Worth,Chris J. Pickard,Richard J. Needs,Sakura Pascarelli,Olivier Mathon,Mohamed Mezouar,Tetsuo Irifune +7 more
TL;DR: Two oxides below 100 GPa are synthesized, which shows that xenon is more reactive under pressure than predicted previously, and confirms the recent prediction of Xe3O2 as a stable xenon oxide under high pressure.
Journal ArticleDOI
JOYCE and ULYSSES: integrated and user-friendly tools for the parameterization of intramolecular force fields from quantum mechanical data
TL;DR: A first validation is achieved by successfully comparing results obtained with Joyce2.0 to literature ones, obtained for the same set of benchmark molecules, and the newly implemented procedure to handle polarizable force fields is discussed and applied to the pyrimidine molecule as a test case.
Journal ArticleDOI
Molecular structure and reactivity of antituberculosis drug molecules isoniazid, pyrazinamide, and 2-methylheptylisonicotinate: a density functional approach
TL;DR: In this article, density functional theory calculations have been performed to determine structure and reactivity of two commonly used antitubercular drug molecules, isoniazid and pyrazinamide.
Journal ArticleDOI
DFT investigation of Ni-doped graphene: catalytic ability to CO oxidation
TL;DR: In this article, the authors investigated the catalytic effect of CO oxidation on Ni-doped graphene (Ni-Gr) by first-principle calculations and showed that Ni-Gr has chemical stability against metal clustering and CO poisoning, and is a promising catalyst for CO oxidation at mild temperatures.
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.