Literature DB >> 24573501

In pursuit of negative Fukui functions: molecules with very small band gaps.

Eleonora Echegaray1, Sandra Rabi, Carlos Cárdenas, Farnaz Heidar Zadeh, Nataly Rabi, Sungmin Lee, James S M Anderson, Alejandro Toro-Labbe, Paul W Ayers.   

Abstract

A justification for the likely presence of negative Fukui functions in molecules with small band gaps is given, and a computational study performed to check whether molecules with small band gaps have negative Fukui functions to a chemically significant extent is reported. While regions with negative Fukui functions were observed, significantly negative values for the atom-condensed Fukui functions were not observed.

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Year:  2014        PMID： 24573501     DOI： 10.1007/s00894-014-2162-3

Source DB:  PubMed          Journal:  J Mol Model        ISSN： 0948-5023            Impact factor:   1.810


  27 in total

1.  CO fixation to stable acyclic and cyclic alkyl amino carbenes: stable amino ketenes with a small HOMO-LUMO gap.

Authors:  Vincent Lavallo; Yves Canac; Bruno Donnadieu; Wolfgang W Schoeller; Guy Bertrand
Journal:  Angew Chem Int Ed Engl       Date:  2006-05-19       Impact factor: 15.336

2.  A covalent tetrathiafulvalene-tetracyanoquinodimethane diad: extremely low HOMO-LUMO gap, thermoexcited electron transfer, and high-quality langmuir-blodgett films.

Authors:  Dmitrii F Perepichka; Martin R Bryce; Christopher Pearson; Michael C Petty; Eric J L McInnes; Jing P Zhao
Journal:  Angew Chem Int Ed Engl       Date:  2003-10-06       Impact factor: 15.336

3.  The Woodward-Hoffmann rules reinterpreted by conceptual density functional theory.

Authors:  Paul Geerlings; Paul W Ayers; Alejandro Toro-Labbé; Pratim K Chattaraj; Frank De Proft
Journal:  Acc Chem Res       Date:  2012-01-27       Impact factor: 22.384

4.  Symmetry Conservation in Fukui Functions.

Authors:  Roberto Flores-Moreno
Journal:  J Chem Theory Comput       Date:  2010-01-12       Impact factor: 6.006

5.  Molecules with exceptionally small HOMO-LUMO gaps.

Authors:  Dmitrii F Perepichka; Martin R Bryce
Journal:  Angew Chem Int Ed Engl       Date:  2005-08-26       Impact factor: 15.336

6.  Can one oxidize an atom by reducing the molecule that contains it?

Authors:  Paul W Ayers
Journal:  Phys Chem Chem Phys       Date:  2006-06-14       Impact factor: 3.676

7.  The physical basis of the hard/soft acid/base principle.

Authors:  Paul W Ayers
Journal:  Faraday Discuss       Date:  2007       Impact factor: 4.008

8.  Bond Fukui indices: comparison of frozen molecular orbital and finite differences through Mulliken populations.

Authors:  Patrick Bultinck; Sofie Van Damme; Andrés Cedillo
Journal:  J Comput Chem       Date:  2013-08-12       Impact factor: 3.376

9.  Synthesis, structure, and magnetic properties of valence ambiguous dinuclear antiferromagnetically coupled cobalt and ferromagnetically coupled iron complexes containing the chloranilate(2-) and the significantly stronger coupling chloranilate(*3-) radical trianion.

Authors:  Kil Sik Min; Antonio G DiPasquale; James A Golen; Arnold L Rheingold; Atta M Arif; Joel S Miller
Journal:  J Am Chem Soc       Date:  2007-02-02       Impact factor: 15.419

10.  Observation of redox-induced electron transfer and spin crossover for dinuclear cobalt and iron complexes with the 2,5-di-tert-butyl-3,6-dihydroxy-1,4-benzoquinonate bridging ligand.

Authors:  Kil Sik Min; Antonio G Dipasquale; Arnold L Rheingold; Henry S White; Joel S Miller
Journal:  J Am Chem Soc       Date:  2009-05-06       Impact factor: 15.419
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  2 in total

1.  Introducing "UCA-FUKUI" software: reactivity-index calculations.

Authors:  Jesús Sánchez-Márquez; David Zorrilla; Antonio Sánchez-Coronilla; Desireé M de los Santos; Javier Navas; Concha Fernández-Lorenzo; Rodrigo Alcántara; Joaquín Martín-Calleja
Journal:  J Mol Model       Date:  2014-10-23       Impact factor: 1.810

Review 2.  Conceptual density functional theory based electronic structure principles.

Authors:  Debdutta Chakraborty; Pratim Kumar Chattaraj
Journal:  Chem Sci       Date:  2021-03-31       Impact factor: 9.825
  2 in total

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