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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Interaction of halogens with Hg, Ag and Pt surfaces: a density functional study
TL;DR: In this article, the interaction of F, Cl, Br and I with three common electrode surfaces (mercury, silver, and platinum) was studied by ab initio density functional methods.
Journal ArticleDOI
High-speed calculation of AIM charges through the electronegativity equalization method
TL;DR: In this article, the applicability of the electronegativity equalization method (EEM) for the calculation of atoms-in-molecules charges in prototypical organic molecules was investigated.
Journal ArticleDOI
Celecoxib cocrystal polymorphs with cyclic amides: synthons of a sulfonamide drug with carboxamide coformers†
Abstract: The trimorphic cocrystals of celecoxib with δ-valerolactam contain sulfonamide dimers and catemers together with carboxamide dimers, whereas the caprolactam cocrystal is sustained by a SO2N–H⋯H–NOC heterosynthon. The alternation of synthons with even–odd ring coformers offers a crystal engineering approach to sulfonamide–carboxamide cocrystals.
Journal ArticleDOI
Cluster core controlled reactions of substitution of terminal bromide ligands by triphenylphosphine in octahedral rhenium chalcobromide complexes.
Michael A. Shestopalov,Yuri V. Mironov,Konstantin A. Brylev,Svetlana G. Kozlova,Vladimir E. Fedorov,Hartmut Spies,Hans-Jürgen Pietzsch,Holger Stephan,Gerhard Geipel,Gerd Bernhard +9 more
TL;DR: It was found that the number of terminal PPh3 ligands in the complexes is controlled by the composition and consequently by the charge of the cluster core {Re6Q8-nBrn}n+2.
Journal ArticleDOI
Strongly luminous tetranuclear gold(I) complexes supported by tetraphosphine ligands, meso- or rac-bis[(diphenylphosphinomethyl)phenylphosphino]methane.
Tomoaki Tanase,Risa Otaki,Tomoko Nishida,Hiroe Takenaka,Yukie Takemura,Bunsho Kure,Takayuki Nakajima,Yasutaka Kitagawa,Taro Tsubomura +8 more
TL;DR: The present study demonstrates that the structures of linear tetranuclear gold(I) chains can be modified by utilizing the stereoisomeric tetraphosphines, meso- and rac-dpmppm, which may lead to fine tuning of the strongly luminescent properties intrinsic to the Au( I) 4 cluster centers.
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.