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Analysis of molecular and (di)atomic dual-descriptor functions and matrices

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Abstract

In this work, the dual-descriptor is studied in matrix form \(f^{(2)}(\mathbf {r},\mathbf {r^{\prime }})\) and both coordinates condensed to atoms, resulting in atomic and diatomic (or where applicable, bond) condensed single values. This double partitioning method of the dual-descriptor matrix is proposed within the Hirshfeld-I atoms-in-molecule framework although it is easily extended to other atoms-in-molecules methods. Diagonalizing the resulting atomic and bond dual-descriptor matrices gives eigenvalues and eigenvectors describing the reactivity of atoms and bonds. The dual-descriptor function is the diagonal element of the underlying matrix. The extra information contained in the atom and bond resolution is highlighted and the effect of choosing either the fragment of molecular response or response of molecular fragment approach is quantified.

Atom and bond condensed dual descriptor matrices and functions are derived from molecular ones using Hirshfeld-I atoms in molecules weight functions

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Acknowledgments

D.R.A. and O.B.O. acknowledge the Consejo Nacional de Investigaciones Ciientíficas y Técnicas (Argentina) for research grant 2013-1401PCB. D.R.A. and P.B. acknowledge the Ministerio de Ciencia, Tecnología e Innovación Productiva (Argentina) and the FWO Vlaanderen (Belgium) for collaborative research grant VS.0001.14N. D.R.A. acknowledges the Universidad de Buenos Aires (Argentina) and the Consejo Nacional de Investigaciones Científicas y Técnicas (Argentina) for research Grant PIP 11220130100377CO. A.T. and L.L. acknowledge the Universidad del Pais Vasco (Spain) for research Grant No. EHU16/10. O.B.O. acknowledges the Consejo Nacional de Investigaciones Científicas y Técnicas (Argentina) for research Grant No. 11220130100311CO. P.B. acknowledges the support from the Research Foundation Flanders (FWO Vlaanderen). The computational resources and services used in this work were provided by the Universidad de Buenos Aires and the Universidad del Pais Vasco and the Stevin Supercomputer Infrastructure, provided by the VSC (Flemish Supercomputer Center), funded by Ghent University, the Hercules Foundation and the Flemish Government - department EWI. P.B. is a member of the QCMM alliance Ghent-Brussels.

Supporting information

Results corresponding to the compounds included in Fig. 1, except those of the ethylene molecule, which are reported in the text.

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Authors and Affiliations

  1. Departamento de Física, Facultad de Ciencias Exactas y Naturales, Universidad de Buenos Aires, Ciudad Universitaria, 1428, Buenos Aires, Argentina

    Diego R. Alcoba

  2. Instituto de Física de Buenos Aires, Consejo Nacional de Investigaciones Científicas y Técnicas, Buenos Aires, Argentina

    Diego R. Alcoba

  3. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas, Universidad Nacional de la Plata, CCT La Plata, Consejo Nacional de Investigaciones Científicas y Técnicas, Diag. 113 y 64 (s/n), Sucursal 4, CC 16, 1900, La Plata, Argentina

    Ofelia B. Oña

  4. Departamento de Química Física, Facultad de Ciencia y Tecnología, Universidad del País Vasco, Apdo. 644, 48080, Bilbao, Spain

    Alicia Torre & Luis Lain

  5. Department of Inorganic and Physical Chemistry, Ghent University, Krijgslaan 281 (S3), 9000, Gent, Belgium

    Patrick Bultinck

Authors
  1. Diego R. Alcoba
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  2. Ofelia B. Oña
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  3. Alicia Torre
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  4. Luis Lain
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  5. Patrick Bultinck
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Correspondence to Patrick Bultinck.

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This paper belongs to Topical Collection Festschrift in Honor of Henry Chermette

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Alcoba, D.R., Oña, O.B., Torre, A. et al. Analysis of molecular and (di)atomic dual-descriptor functions and matrices. J Mol Model 23, 185 (2017). https://doi.org/10.1007/s00894-017-3334-8

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  • DOI: https://doi.org/10.1007/s00894-017-3334-8

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