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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Theoretical investigations on SiC2 siligraphene as promising metal-free catalyst for oxygen reduction reaction
TL;DR: In this article, the potential applications of SiC 2 siligraphene (g-SiC 2 ) as metal-free ORR catalyst were investigated by performing density functional theory (DFT) calculations.
Journal ArticleDOI
Anaerobic microbial transformation of halogenated aromatics and fate prediction using electron density modeling.
Myriel Cooper,Anke Wagner,Dominik Wondrousch,Frank Sonntag,Andrei Sonnabend,Martin Brehm,Gerrit Schüürmann,Lorenz Adrian +7 more
TL;DR: Three different partial charge models demonstrated that the regioselective removal of halogens is governed by the least negative partial charge of the halogen, suggesting that halide expulsion during reductive dehalogenation is initiated through single electron transfer from B12Co(I) to the apical halogen site.
Journal ArticleDOI
Density functional theory based study of molecular interactions, recognition, engineering, and quantum transport in π molecular systems.
Yeonchoo Cho,Woo Jong Cho,Il Seung Youn,Il Seung Youn,Geunsik Lee,N. Jiten Singh,Kwang S. Kim +6 more
TL;DR: The design of molecular receptors of π-systems, graphene based electronic devices, metalloporphyrin half-metal based spintronic devices as graphene nanoribbon analogs, and graphene based molecular electronic devices for DNA sequencing are described.
Journal ArticleDOI
Density Functional Theory Study of Redox Pairs. 1. Dinuclear Iron Complexes That Undergo Multielectron Redox Reactions Accompanied by a Reversible Structural Change
TL;DR: In this article, the single two-electron reduction for the Fe−Fe bonded dinuclear complexes Fe2(CO)6(μ2-PR2)2 (R = CH3, 1-CH3; R = CF3,1-CF3) is studied by electronic structure calculations based on density functional theory (DFT) methods.
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Three mononuclear octahedral cobalt(III) complexes with salicylaldimine Schiff bases: Synthesis, characterization, phenoxazinone synthase mimicking activity and DFT study on supramolecular interactions
Kousik Ghosh,Sumit Roy,Anindya Ghosh,Abhisek Banerjee,Antonio Bauzá,Antonio Frontera,Shouvik Chattopadhyay +6 more
TL;DR: In this article, three mononuclear facial cobalt(III) complexes, [Co(L)2]ClO4 (1), [Co (L)(bzan)(N3)] (2) and [Co((bzan)NCS)] (3), were prepared and characterized by elemental and spectral analysis.
References
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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.
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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.