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Quantitative Hardness Measurement by Instrumented AFM-indentation
08:21

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Published on: November 22, 2016

N-dependence problem of local hardness parameter.

Soumen Saha1, Ram Kinkar Roy

  • 1Department of Chemistry, Birla Institute of Technology and Science, Pilani, 330 331, Rajasthan, India.

Physical Chemistry Chemical Physics : PCCP
|October 29, 2008
PubMed
Summary
This summary is machine-generated.

Local hardness, eta(r), is a key reactivity descriptor. This study addresses its electron number dependence, proposing a new scheme for accurate local hardness evaluation using electron density and Fukui functions.

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Area of Science:

  • Quantum Chemistry
  • Theoretical Chemistry
  • Chemical Reactivity

Background:

  • Local hardness, eta(r), is a crucial descriptor for intermolecular reactivity.
  • Its broad applicability is hindered by dependence on the total number of electrons (N).

Purpose of the Study:

  • To address the electron number dependence of local hardness, eta(r).
  • To propose a novel scheme for evaluating eta(r) values accurately.

Main Methods:

  • Utilizing composite functions, specifically electron density (rho(r)) and N-multiplied Fukui functions (Nf(r)).
  • Developing a scheme to remove the 1/N dependence in eta(r) calculations.

Main Results:

  • Demonstrated the challenges in evaluating eta(r) due to its 1/N dependence.
  • Proposed a practical scheme for calculating electron number-independent local hardness values.

Conclusions:

  • The proposed scheme enhances the reliability of local hardness as an intermolecular reactivity descriptor.
  • Accurate eta(r) evaluation is vital for predicting chemical reactivity.