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Exploring Chemistry Through the Source Function for the Electron and the Electron Spin Densities

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Book cover Applications of Topological Methods in Molecular Chemistry

Part of the book series: Challenges and Advances in Computational Chemistry and Physics ((COCH,volume 22))

Abstract

The Source Function, a chemical descriptor introduced by Bader and Gatti in 1998, represents a challenging tool to see the electron density from an unusual perspective. Namely, as caused, at any point in the space, by source contributions operating at all other points of space. Summing up the local sources over the atomic basins of a system, enable us to regard the electron density at any system’s location as determined by smaller or larger contributions from all the atoms or group of atoms of the system. Such decomposition of sources provides valuable chemical insight and it may be applied, on the same grounds, to theoretically or experimentally derived electron densities. Two recent Source Function developments, specifically its application to detect subtle electron delocalization effects and its extension to the electron spin density sources are reviewed through this chapter. An original application, as viewed through the eyes of the Source Function, then follows each illustrated development. Precisely: (a) the electron delocalization mechanisms in complex and non planar aromatic systems, like the homotropylium cation and the 1,6-methano[10]annulene, and (b) the spin density transferability properties in a series of n-alkyl radicals.

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Notes

  1. 1.

    Actually, the pseudo-7MR system is not rigorously planar. Here we intend the mean least-squares plane passing through the sp2 atoms.

Abbreviations

bcp:

Bond critical point

BP:

Bond path

CP:

Critical point

DI:

Delocalization index

ED:

Electron density

FHDD:

Fermi Hole Delocalization Density index

HOMA:

Harmonic Oscillator Model of Aromaticity

LS:

Local Source Function

MO:

Molecular Orbital

NBCC:

Non Bonded Charge Concentration

NICS:

Nucleus-Independent Chemical Shift

QTAIM:

Quantum Theory of Atoms in Molecules

PAH:

Polycyclic Aromatic Hydrocarbons

PDI:

Para-Delocalization Index

rp :

Reference point

SDD:

Electron Spin Density Distribution

SF:

Source Function (for the electron density)

SFS :

Source Function (for the electron spin density)

SF%:

Percentage Source Function (for the electron density)

SFS%:

Percentage Source Function (for the electron spin density)

SFLAI:

Source Function Local Aromaticity Index

3MR:

Three-Membered Ring

6MR:

Six-Membered Ring

7MR:

Seven-Membered Ring

10MR:

Ten-Membered Ring

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Acknowledgments

We thank the Danish National Research Foundation for partial funding of this work through the Center for Materials Crystallography (DNRF93).

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Authors and Affiliations

  1. CNR-ISTM, Via Golgi 19, 20133, Milan, Italy

    Carlo Gatti & Leonardo Lo Presti

  2. Center for Material Crystallography, Aarhus University, Langelandsgade 140, 8000, Aarhus, Denmark

    Carlo Gatti, Ahmed M. Orlando & Leonardo Lo Presti

  3. Chemistry Department, Università degli Studi di Milano, Via Golgi 19, 20133, Milan, Italy

    Ahmed M. Orlando, Emanuele Monza & Leonardo Lo Presti

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  1. Carlo Gatti
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Correspondence to Carlo Gatti .

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Editors and Affiliations

  1. LCC-CNRS, Toulouse, France

    Remi Chauvin

  2. LCC-CNRS, Toulouse, France

    Christine Lepetit

  3. Théorique, UMR 761, Laboratoire de Chimie, Paris, France

    Bernard Silvi

  4. CNRS/UPM, MONARIS UMR 8233 (LADIR + LM2N), Paris, France

    Esmail Alikhani

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Gatti, C., Orlando, A.M., Monza, E., Lo Presti, L. (2016). Exploring Chemistry Through the Source Function for the Electron and the Electron Spin Densities. In: Chauvin, R., Lepetit, C., Silvi, B., Alikhani, E. (eds) Applications of Topological Methods in Molecular Chemistry. Challenges and Advances in Computational Chemistry and Physics, vol 22. Springer, Cham. https://doi.org/10.1007/978-3-319-29022-5_5

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