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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.