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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Are the Local Electrophilicity Descriptors Reliable Indicators of Global Electrophilicity Trends
TL;DR: The evaluated values on 15 different organic chlorides show that, for systems having more than one comparatively strong electrophilic site, the local electrophilicity value of the strongest site does not produce a reliable global intermolecular electrophILicity trend, but for systemsHaving one distinctly strong electophilic site it does.
Journal ArticleDOI
Two-dimensional π-conjugated osmium bis(dithiolene) complex (OsC4S4) as a promising electrocatalyst for ambient nitrogen reduction to ammonia
TL;DR: In this paper, the potential of a new class of metal-organic frameworks (MOF)-based catalyst for the NRR, namely, the synthesized π-conjugated metal bis(dithiolene) nanosheet (MC4S4), was investigated by means of comprehensive density functional theory (DFT) computations.
Journal ArticleDOI
A Comparative Study of the Structural, Electronic, and Vibrational Properties of NH3BH3 and LiNH2BH3: Theory and Experiment
TL;DR: The authors' calculations show that the Li-related vibration modes are primarily found in the low-frequency region (<1000 cm(-1)), and that the intermolecular interactions significantly influence the vibrational spectra.
Journal ArticleDOI
Modularity and three-dimensional isostructurality of novel synthons in sulfonamide-lactam cocrystals.
TL;DR: Novel supramolecular synthons for primary sulfonamides with cyclic amides with GRAS coformers are introduced for the crystal engineering of pharmaceutical cocrystals of sulfa drugs.
Journal ArticleDOI
Unique example of a T3(2)4(2)3(2)6(2) water tape containing acetate–water hybrid hexamer in a heterometallic schiff base complex host
TL;DR: T3(2)4.4.3.2.6.2 tape, constructed by water trimers and tetramer, has been observed for the first time in a heterometallic Schiff base complex host, [Cu(vanpn)Na(CH 3 COO)(H 2 O)] 2H 2O, { H 2 v anpn ǫ = N, N′ - propylene-bis(3-methoxysalicylideneimine}.
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.