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Issue 40, 2014
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On the trends of Fukui potential and hardness potential derivatives in isolated atoms vs. atoms in molecules

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Abstract

In the present study, trends of electronic contribution to molecular electrostatic potential [Vel([r with combining macron])r=0], Fukui potential [v+f|r=0 and vf|r=0] and hardness potential derivatives [Δ+h(k) and Δh(k)] for isolated atoms as well as atoms in molecules are investigated. The generated numerical values of these three reactivity descriptors in these two electronically different situations are critically analyzed through the relevant formalism. Values of Vel([r with combining macron]) (when r → 0, i.e., on the nucleus) are higher for atoms in molecules than that of isolated atoms. In contrast, higher values of v+f|r=0 and vf|r=0 are observed for isolated atoms compared to the values for atoms in a molecule. However, no such regular trend is observed for the Δ+h(k) and Δh(k) values, which is attributed to the uncertainty in the Fukui function values of atoms in molecules. The sum of Fukui potential and the sum of hardness potential derivatives in molecules are also critically analyzed, which shows the efficacy of orbital relaxation effects in quantifying the values of these parameters. The chemical consequence of the observed trends of these descriptors in interpreting electron delocalization, electronic relaxation and non-negativity of atomic Fukui function indices is also touched upon. Several commonly used molecules containing carbon as well as heteroatoms are chosen to make the investigation more insightful.

Graphical abstract: On the trends of Fukui potential and hardness potential derivatives in isolated atoms vs. atoms in molecules

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Article information


Submitted
17 Jul 2014
Accepted
26 Aug 2014
First published
28 Aug 2014

Phys. Chem. Chem. Phys., 2014,16, 22237-22254
Article type
Paper
Author version available

On the trends of Fukui potential and hardness potential derivatives in isolated atoms vs. atoms in molecules

R. Bhattacharjee and R. K. Roy, Phys. Chem. Chem. Phys., 2014, 16, 22237
DOI: 10.1039/C4CP03149K

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