Electronegativity calculations

Grant, J. A., R. L. Williams, and H. A. Scheraga. 1990. Ab Initio Self-Consistent Field and Potential-Dependent Partial Equalization of Orbital Electronegativity Calculations of Hydration Properties of N-Acetyl-N -Methyl-Alanineamide. Biopolymers 30, 929-949. 

Figure 7.10 Dependence of the pzc of thermally prepared oxides on the oxide electronegativity calculated by means of Equation (7.33) [58].

This point may be located analytically by virtue of the fact that a semiconductor powder in a solution of adsorbing ions acts as a buffer for those ions everywhere but at the PZZP. Thus, potential drift or differential potentiometric titrations( 7,8 ) can be employed to determine the PZZP as illustrated in Figure 2 for CdS. Once the PZZP is determined in this fashion, a direct comparison of EA and is possible and has been done for a variety of semiconductors. (jO Figure 3 illustrates the vs. pH data for p-GaP and shows good agreement between the predicted at the PZZP from electronegativity calculations and the observed value.(9)... 

Figure 1. Correlation of the electronegativities, calculated at the B3LYP level with the 6-311++G(3df,2p) basis set, with experiment (r2=0.99998, n=22)...

Figure 8.7 Electron affinities, ionization potentials, and Mulliken electronegativities of the elements in the form of a Periodic Table. The ionization potentials were taken from [12] and the electronegativity calculated as EN = (IP + Ea)/2.

Table 3.1 gives experimental ionisation potentials and electron affinities for a range of radicals, together with the absolute hardness and electronegativity calculated from them using Equations 3.2 and 3.3. Table 3.2 does the same for some molecules. 

Electronegativities calculated using other definitions have been correlated with different properties of atoms and molecules, such as bond force constant of binary hydrides, ionization potential of atoms [23], polarizability [24,25], etc. Studies on the bond critical points of binary [26] and diatomic [26] hydrides provided correlation between the properties calculated at the bond critical points and the electron-attracting power of an atom [26]. 

Bratsch G (1988) Revised MuUiken electronegativities calculation and conversion to Paufing units. J Chem Educat 65 34-41... 

Gray R, Hercules D (1977) Correlations between ESCA chemical shifts and modified Sanderson electronegativity calculations. J Electron Spectr Relat Phenom 12 37-53 Ray NK, Samuels L, Parr RG (1979) Studies of electronegativity equahzation. J Chem Phys 70 3680-3684... 

Batsanov S S (2005) Metal electronegativity calculations from spectroscopic data. Russ J Phys Chem 79 725-731... 

Batsanov SS (2011) System of metal electronegativities calculated from the force constants of the bonds. Russ J Inorg Chem 56 906-912... 

TABLE 4.19 The Mulliken Scale of Electronegativity Calculated for the First Four Periods of Periodical System, Based On the Relation (4.34), As the Semi-Sum of Ionization Potentials (IP) and of Corresponding Electronic Affinity (EA) ... 

Of the first interest is also the relation between the effective electronegativity calculated in the density fimctionals theory and the Pauling electronegativity. 

By adjusting the constants in the last expression, through various semi-empirical methods, one can interplay the electronegativities calculated by Pauling with those calculated by the density functional theory, as practical (applications) need demand. 

Gaspar, R., Nagy, A. (1988b). The first ionization energy, electron affinity and electronegativity calculated by the a method with ab initio self-consistent exchange parameter. Acta Physica Hungarica 64,405 16. 

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