Behavior of the Local Reactivity Descriptors during Complexation: A Case Study of BXX‘X‘ ‘NH3 (X, X‘, X‘‘ = H, F)

@article{Tanwar2004BehaviorOT,
  title={Behavior of the Local Reactivity Descriptors during Complexation: A Case Study of BXX‘X‘ ‘NH3 (X, X‘, X‘‘ = H, F)},
  author={Akhilesh Tanwar and Sourav Pal},
  journal={Journal of Physical Chemistry A},
  year={2004},
  volume={108},
  pages={11838-11845},
  url={https://api.semanticscholar.org/CorpusID:95758236}
}
  • A. TanwarS. Pal
  • Published 7 December 2004
  • Chemistry
  • Journal of Physical Chemistry A
The behavior of local reactivity descriptors such as condensed fukui functions, “relative electrophilicity”, and “relative nucleophilicity” was studied as the complexation reaction of BH3 or fluoroboranes and NH3 proceeds. This study reveals the change of these descriptors of different atoms during the reaction. The case study indicates the general properties of descriptors in a reactive surface. 
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Separability of local reactivity descriptors

The size-dependence of different local reactivity descriptors of dimer A2 and AB type of systems is discussed. We derive analytic results of these descriptors calculated using finite difference…