scholarly journals Estimation of atomic charges by an electronegativity equalization procedure calibrated with core binding energies

1973 ◽  
Vol 95 (17) ◽  
pp. 5442-5450 ◽  
Author(s):  
W. L. Jolly ◽  
W. B. Perry
Keyword(s):  
Binding Energies ◽  
Atomic Charges ◽  
Electronegativity Equalization

An ESCA Investigation of some Halogeno(methyl)-Silane and -Germane Series

1975 ◽  
Vol 53 (23) ◽  
pp. 3602-3612 ◽  
Author(s):  
John E. Drake ◽  
Chris Riddle ◽  
L. Coatsworth
Keyword(s):  
Binding Energy ◽  
Chemical Shifts ◽  
Binding Energies ◽  
Core Level ◽  
Atomic Charges ◽  
Electronegativity Equalization

Core-level binding energies of all atoms are reported for two series of compounds; MenMCl4−n and Me3MX (n = 0 → 4, M = Si or Ge, X = F, Cl, Br, I and (for M = Ge) CN, N3, and NCS ). Binding energy shifts are discussed using a 'whole-molecule' approach and are correlated with estimated atomic charges derived from an electronegativity-equalization procedure. Carbon 1s binding energies are also correlated to 13C n.m.r. chemical shifts.

scholarly journals Chemical Energetics and Atomic Charges Distribution of Variably Sized Hydrated Sulfate Clusters in the light of Density Functional Theory

2021 ◽  
Vol 25 (1) ◽  
pp. 595
Author(s):  
Anant Babu Marahatta
Keyword(s):  
Structural Stability ◽  
Density Functional ◽  
Hydration Number ◽  
Binding Energies ◽  
Dynamics Simulation ◽  
Water Molecules ◽  
Atomic Charges ◽  
Electronic Interactions ◽  
Hydrogen Bond Formation ◽  
Depth Analysis

Among the ions classified in the Hofmeister series, the firstly ranked divalent sulfate anion has the strongest hydrating and water-structure making propensity. This unique characteristic actually makes it kosmotropic which causes water molecules to interact each other and contributes to gain structural stability of its hydrated clusters [SO42−(H2O)n]n = 1−40. In this study, few variably sized microhydrated sulfate clusters [SO42−(H2O)n]n = 1−4, 16 are considered separately, and inquired their chemical energetics and atomic charge distributions through ab initio based theoretical model. The main objective of this insight is to specify and interpret their thermodynamic stabilities, binding energies, and specific bonding and electronic interactions quantum mechanically. An in-depth analysis of their change in relative ground state electronic energy with respect to hydration number indicates stronger affinity of the sulfate ion towards water molecules while attaining structural stability in any aqueous type solutions. The mathematically determined values of their binding energy (DE) almost holds up the same with this structural stability order: [SO42−(H2O)16] > [SO42−(H2O)4] > [SO42−(H2O)3] > [SO42−(H2O)2] > [SO42−(H2O)], as reliable as experimentally and molecular dynamics simulation predicted trend. Moreover, the Mulliken derived partial atomic charges feature qualitative charge distribution in them which not only depicts electronic interactions between the specific atoms but also exemplifies the involvement of central sulfate units in hydrogen bond formation with surrounding water molecules.

X-Ray photoelectron spectroscopy of monosubstituted perfluorobenzenes

1977 ◽  
Vol 55 (8) ◽  
pp. 1279-1284 ◽  
Author(s):  
Barry C. Trudell ◽  
S. James W. Price
Keyword(s):  
Gas Phase ◽  
Photoelectron Spectroscopy ◽  
Binding Energies ◽  
Photoelectron Spectra ◽  
Atomic Charges ◽  
X Ray ◽  
Sophisticated Analysis ◽  
Charge Calculations

The gas phase X-ray photoelectron spectra, XPS, were observed for the series C6F5X (X = F, Cl, I, Br, H). Binding energies were determined from the spectra using the ESCAPLOT Program. Charge calculations were carried out using Equalization of Electronegativity, CNDO/2, and ACHARGE approaches on each molecule. The more sophisticated analysis leads to the following equation correlating the (C 1s) binding energies and the atomic charges qi[Formula: see text]

scholarly journals Geometries, Reactivity and Binding Energy of Urea on Mg9O9

2020 ◽  
Vol 5 (3) ◽  
Author(s):  
Antonio Luiz Almeida ◽  
João Batista Lopes Martins
Keyword(s):  
Binding Energy ◽  
Gas Phase ◽  
Chemical Potential ◽  
Function Analysis ◽  
Binding Energies ◽  
Chemical Hardness ◽  
Atomic Charges ◽  
Quantum Chemical Descriptors ◽  
Site Selectivity ◽  
Global And Local

In this paper we present global and local reactivity results of the urea gas phase molecule and gas phase (MgO)18 agglomerated for understand charge distribution and binding energy (MgO)-UREA. We analyze the quantum chemical descriptors, ionization potential (I), electron affinity (A), chemical hardness (ɳ), chemical potential (μ) and Global Philicity Index (ω) and site reactivity or site selectivity condensed Fukui function analysis of the distribution of atomic charges investigated with  methods of Mulliken, Merz-Kolman and Natural Atomic Charges. For instance, the binding energies of MgO-Urea systems are.

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