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Structure-stability diagrams and stability-reactivity landscapes: a conceptual DFT study

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Abstract

Electrophilicity and hardness have been shown to be adequate in constructing structure-stability diagrams. Maximum hardness principle and minimum electrophilicity principle provide a rough guide toward locating the domains of stability and reactivity in a fitness landscape. Bonding in solids, aromaticity, magic alkali clusters, bond—stretch isomers, multivalent superatoms, etc. have been analyzed within this purview.

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Acknowledgments

We are delighted to dedicate this paper to Professor E. D. Jemmis, a pioneer in the computational chemistry research in India, on his sixtieth birthday. PKC would like to thank Professor P. V. Bharatam, G. Frenking, and G. N. Sastry for kindly inviting him to contribute in this special issue of Theoretical Chemistry Accounts. PKC also thanks DST, New Delhi for the J. C. Bose Fellowship. RD and SD acknowledge the financial assistance from UGC, New Delhi, and CSIR, New Delhi, respectively.

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Authors and Affiliations

  1. Department of Chemistry and Center for Theoretical Studies, Indian Institute of Technology Kharagpur, Kharagpur, 721302, India

    Pratim Kumar Chattaraj, Ranjita Das & Soma Duley

  2. Nancy-Université, UMR 7566 G2R, BP 23, 54501, Vandoeuvre cédex, France

    Jean-Louis Vigneresse

Authors
  1. Pratim Kumar Chattaraj
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  2. Ranjita Das
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  3. Soma Duley
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  4. Jean-Louis Vigneresse
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Correspondence to Pratim Kumar Chattaraj.

Additional information

Dedicated to Professor Eluvathingal Jemmis and published as part of the special collection of articles celebrating his 60th birthday.

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Chattaraj, P.K., Das, R., Duley, S. et al. Structure-stability diagrams and stability-reactivity landscapes: a conceptual DFT study. Theor Chem Acc 131, 1089 (2012). https://doi.org/10.1007/s00214-012-1089-y

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