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Article . 2015 . Peer-reviewed
Data sources: SNSF P3 Database
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Computational and Theoretical Chemistry
Article . 2015 . Peer-reviewed
License: Elsevier TDM
Data sources: Crossref
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The polarizability of organometallic bonds

Authors: Macchi, Piero; Krawczuk, Anna;

The polarizability of organometallic bonds

Abstract

The distributed atomic polarizabilities enable the investigation of the coordination of organic ligands to transition metals giving new insight of some organometallic complexes used in catalytic processes. This approach is useful to appreciate the enormous changes occurring upon complexation to a metal, which is mainly responsible for the augmented reactivity of these species. The method we have developed allows calculating the polarizability of an atom in a molecule upon a partitioning of the electron density, for example using the Quantum Theory of Atoms in Molecules. The polarizabilities result from numerical differentiation of the atomic dipole moments with respect to the electric field. From the polarizability tensors, other useful quantities derive, for example a mathematically precise definition of bond polarizability. In terms of chemical reactivity, the distributed polarizabilities are complementary to the traditional analysis of the electrostatic potential, which informs only on susceptibility toward hard, charge-controlled chemical reactions. On the contrary, atomic polarizabilities enable addressing the sites more keen on soft, orbital-controlled reactions.

Countries
Italy, Germany, Poland, Germany
Keywords

Atoms in molecules; Electron density; Organometallic chemistry; Polarizabilities; Biochemistry; Condensed Matter Physics; Physical and Theoretical Chemistry

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    influence
    This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
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selected citations
These citations are derived from selected sources.
This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Citations provided by BIP!
popularity
This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
BIP!Popularity provided by BIP!
influence
This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Influence provided by BIP!
impulse
This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
BIP!Impulse provided by BIP!
22
Top 10%
Average
Top 10%
Green
bronze