MersV1, Main, Exploration, bibRecord, 000F76

Towards Magnetic Carbo-meric Molecular Materials.

Identifieur interne : 000F76 ( Main/Exploration ); précédent : 000F75; suivant : 000F77

Towards Magnetic Carbo-meric Molecular Materials.

Auteurs : Corentin Poidevin [France] ; Jean-Paul Malrieu [France] ; Georges Trinquier [France] ; Christine Lepetit [France] ; Faycal Allouti [France] ; M Esmail Alikhani [France] ; Remi Chauvin [France]

Source :

Chemistry (Weinheim an der Bergstrasse, Germany) [ 1521-3765 ] ; 2016.

RBID : pubmed:26918954

Abstract

Numerous studies have underlined the putative diradical character of π-conjugated molecules that can be described by closed-shell Lewis structures, for instance, p-dimethylene p-n phenylenes, or long polyacenes. In the latter compounds, the only way to save the aromaticity of the six-membered rings is to give up the Lewis electron pairing in the singlet biradical ground state. The present work considers the possibility of doing the same by using the basic C2 units of carbo-meric architectures. A series of acyclic and cyclic carbo-meric architectures is studied by using UB3LYP DFT broken-symmetry calculations, including spin decontaminations and subsequent geometry optimization of the singlet diradical. The C2 units are shown to stabilize the singlet biradical by spin delocalization, two of them playing approximately the same role as one radical-insulating 1,4 phenylene moiety. The results are generalized to the investigation of open-shell polyradical singlet states of rigid hydrocarbon structures, the symmetry and rigidity of which can assist cooperativity and self spin polarization effect. Several synthesis targets with challenging magnetic/spin properties are suggested in the carbo-mer series.

DOI: 10.1002/chem.201504493
PubMed: 26918954

Affiliations:

Le document en format XML

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<front><div type="abstract" xml:lang="en">Numerous studies have underlined the putative diradical character of π-conjugated molecules that can be described by closed-shell Lewis structures, for instance, p-dimethylene p-n phenylenes, or long polyacenes. In the latter compounds, the only way to save the aromaticity of the six-membered rings is to give up the Lewis electron pairing in the singlet biradical ground state. The present work considers the possibility of doing the same by using the basic C2 units of carbo-meric architectures. A series of acyclic and cyclic carbo-meric architectures is studied by using UB3LYP DFT broken-symmetry calculations, including spin decontaminations and subsequent geometry optimization of the singlet diradical. The C2 units are shown to stabilize the singlet biradical by spin delocalization, two of them playing approximately the same role as one radical-insulating 1,4 phenylene moiety. The results are generalized to the investigation of open-shell polyradical singlet states of rigid hydrocarbon structures, the symmetry and rigidity of which can assist cooperativity and self spin polarization effect. Several synthesis targets with challenging magnetic/spin properties are suggested in the carbo-mer series. </div>
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Towards Magnetic Carbo-meric Molecular Materials.

Towards Magnetic Carbo-meric Molecular Materials.

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