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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Book ChapterDOI
Charge Density and Chemical Reactions: A Unified View from Conceptual DFT
TL;DR: Conceptual density-functional theory (DFT) as mentioned in this paper is a mathematical framework for using changes of the electron density to understand chemical reactions and chemical reactivity, which is similar to classical thermodynamics, with state functions, variational principles, and Legendre transforms.
Journal ArticleDOI
Terminal phosphinidene complexes Cp-R(L)M=PAr of the group 9 transition metals cobalt, rhodium, and iridium. Synthesis, structures, and properties
Arjan T. Termaten,Halil Aktas,Marius Schakel,Andreas W. Ehlers,Martin Lutz,A. L. Spek,Koop Lammertsma +6 more
TL;DR: Novel terminal rhodium and cobalt-complexed phosphinidenes, Cp*(PR3)RhPAr (3−5) and Cp(PPh3)CoPAr(8), were obtained by dehydrohalogenation of the primary phosphine complexes.
Journal ArticleDOI
Structure, energy, vibrational spectrum, and Bader's analysis of π⋯H hydrogen bonds and H −δ ⋯H +δ dihydrogen bonds
TL;DR: In this article, a vibrational analysis in the stretch frequencies of hydrogen bonds and dihydrogen bonds was revisited by means of calculations carried out by Density Functional Theory (DFT) and topological parameters derived from the classic treatise of the Quantum Theory of Atoms in Molecules (QTAIM).
Journal ArticleDOI
Non-bonded force field model with advanced restrained electrostatic potential charges (RESP2)
Michael Schauperl,Paul S. Nerenberg,Hyesu Jang,Lee-Ping Wang,Christopher I. Bayly,David L. Mobley,Michael K. Gilson +6 more
TL;DR: This work argues that RESP2 with δ ≈ 0.6 (60% aqueous, 40% gas-phase charges) is an accurate and robust method of generating partial charges, and that a small set of Lennard-Jones types is a good starting point for a systematic re-optimization of this important non-bonded term.
Journal ArticleDOI
Molecular level insights for the corrosion inhibition effectiveness of three amine derivatives on the carbon steel surface in the adverse medium: A combined density functional theory and molecular dynamics simulation study
Sourav Kr. Saha,Sourav Kr. Saha,Manilal Murmu,Manilal Murmu,Naresh Chandra Murmu,Naresh Chandra Murmu,Ime B. Obot,Priyabrata Banerjee,Priyabrata Banerjee +8 more
TL;DR: In this article, the adsorption behavior and mechanism of corrosion inhibition for three amine derivatives, viz., N1-(2-aminoethyl)ethane-1,2-diamine (DETA), N 1-(2-(2]-aminoethylamino)ethyl)ethyl (TETA) and N 1,2)-acetylhexane-ethyl (PEHA) on the steel surface have been explored by density functional theory (DFT) and molecular dynamics (MD) simulations.
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.