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Electrostatic potential in solids

Authors: Menéndez Crespo, Daniel||;

Electrostatic potential in solids

Abstract

The organic conductor BTDMTTF-TCNQ (C10H8S+ · C12H4N− ) is a charge-transfer complex that behaves as an almost pure 1D metal, showing metallic character down to 26 K. The magnitude of the intermolecular charge transfer at T = 130 K was initially estimated at approximately 0.7 e from the values of the multipolar parameters obtained in an experimental charge density study. Recently, a QTAIM analysis applied to the same multipolar charge density model revealed more accurate atomic charges. Indeed, while charges inferred from multipoles replicate integrated charges for coarse grained atomic groups, they fail when fine granularity (e.g. C, N) is demanded. In addition, contributions to charge transfer are spread amongst several atoms instead of being localized in sulfur atoms, as previously pointed out. Also, we have systematically identified the interactions present in the crystal phase using the topology of the electrostatic potential, and the Laplacian of the electron density with the MoPro and critic2 programs.

Keywords

Electrostátic potential, Quantum Chemical Topology, Hansen-Coppens, BTDMTTF-TCNQ, Charge-transfer

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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!
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