The Spin Density Distribution in the Tetracyanoethylene Radical Anion, [TCNE] ˙− , by Single‐Crystal Polarized Neutron Diffraction | Zendy

Zheludev Andrey | Zendy; Grand André | Zendy; Ressouche Eric | Zendy; Schweizer Jacques | Zendy; Morin Brian G. | Zendy; Epstein Arthur J. | Zendy; Dixon David A. | Zendy; Miller Joel S. | Zendy

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The Spin Density Distribution in the Tetracyanoethylene Radical Anion, [TCNE] ˙− , by Single‐Crystal Polarized Neutron Diffraction

Author(s) -

Zheludev Andrey,

Grand André,

Ressouche Eric,

Schweizer Jacques,

Morin Brian G.,

Epstein Arthur J.,

Dixon David A.,

Miller Joel S.

Publication year - 1994

Publication title -

angewandte chemie international edition in english

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 5.831

H-Index - 550

eISSN - 1521-3773

pISSN - 0570-0833

DOI - 10.1002/anie.199413971

Subject(s) - tetracyanoethylene , neutron diffraction , unpaired electron , ion , crystallography , chemistry , single crystal , spin (aerodynamics) , neutron , diffraction , crystal (programming language) , crystal structure , molecule , photochemistry , physics , optics , nuclear physics , organic chemistry , computer science , thermodynamics , programming language

Not completely localized on the sp 2 ‐carbon atoms but distributed across the radical is the unpaired electron in the [TCNE] ˙− radical anion. This was determined by the single‐crystal polarized neutron diffraction study of Bu 4 N + [TCNE] ˙− . The experi mental results were in accord with quantum chemical calculations. The spin distribution within [TCNE] ˙− according to the experiment is sp 2 ‐C:sp‐C:N = 33: − 5:13.

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