scholarly journals A new approach to compute atomic electrophilicity index in terms of Gordy’s electronegativity

2020 ◽  
pp. 174751982093727 ◽  
Author(s):  
Poonam Yadav ◽  
Hiteshi Tandon ◽  
Babita Malik ◽  
Tanmoy Chakraborty
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Related Phenomenon ◽  
Electrophilicity Index ◽  
Conceptual Density Functional Theory ◽  
Functional Theory ◽  
New Approach ◽  
Standard Scale ◽  
Wide Range ◽  
Reactivity Descriptor

Electrophilicity index is a well-known Conceptual Density Functional Theory–based reactivity descriptor to explain a wide range of physicochemical behaviours. In the present work, an attempt is made to evaluate a new electrophilicity index scale in terms of nucleophilicity index relying on Gordy’s electronegativity scale. The computation is performed for 103 elements of the periodic table invoking regression analysis. The new set of electrophilicity index satisfies the sine qua non of a standard scale. Electrophilicity Equalization Principle is also validated by our computed data. It is put forward that the new scale will be useful in understanding various physicochemical properties and related phenomenon.

Towards the rationalization of catalytic activity values by means of local hyper-softness on the catalytic site: a criticism about the use of net electric charges

2015 ◽  
Vol 17 (44) ◽  
pp. 29764-29775 ◽  
Author(s):  
Jorge Ignacio Martínez-Araya ◽  
André Grand ◽  
Daniel Glossman-Mitnik
Keyword(s):  
Density Functional Theory ◽  
Catalytic Activity ◽  
Electric Charge ◽  
Density Functional ◽  
Catalytic Site ◽  
Conceptual Density Functional Theory ◽  
Functional Theory ◽  
Local Reactivity ◽  
Spin Polarized ◽  
Reactivity Descriptor

The Spin-Polarized Conceptual Density Functional Theory (SP-CDFT) provides a local reactivity descriptor that after being assessed on the catalytic site (Fe) tends to be proportional to catalytic activity in a better way than the net electric charge computed on the same site. For this aim three 2,6-bis(imino)pyridil iron(iii) cationic catalysts, used for the polymerization of ethylene, were studied.

A New Approach for Calculating the Band Gap of Semiconductors within the Density Functional Method

2015 ◽  
Vol 242 ◽  
pp. 434-439 ◽  
Author(s):  
Vasilii E. Gusakov
Keyword(s):  
Density Functional Theory ◽  
Band Gap ◽  
Density Functional ◽  
Density Functional Method ◽  
Functional Method ◽  
Localized States ◽  
Experimental Accuracy ◽  
Functional Theory ◽  
New Approach ◽  
The Density Functional Theory

Within the framework of the density functional theory, the method was developed to calculate the band gap of semiconductors. We have evaluated the band gap for a number of monoatomic and diatomic semiconductors (Sn, Ge, Si, SiC, GaN, C, BN, AlN). The method gives the band gap of almost experimental accuracy. An important point is the fact that the developed method can be used to calculate both localized states (energy deep levels of defects in crystal), and electronic properties of nanostructures.

Aromaticity and conceptual density functional theory

2011 ◽  
pp. 45-98 ◽  
Author(s):  
Pratim Kumar Chattaraj ◽  
Ranjita Das ◽  
Soma Duley ◽  
Santanab Giri
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Conceptual Density Functional Theory ◽  
Functional Theory
Sign in / Sign up

Export Citation Format

Share Document