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EPR and Density Functional Studies of Light‐Induced Radical Pairs in a Single Crystal of a Hexaarylbiimidazolyl Derivative
Author(s) -
Abe Jiro,
Sano Tomokatsu,
Kawano Masaki,
Ohashi Yuji,
Matsushita Michio M.,
Iyoda Tomokazu
Publication year - 2001
Publication title -
angewandte chemie international edition
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 5.831
H-Index - 550
eISSN - 1521-3773
pISSN - 1433-7851
DOI - 10.1002/1521-3773(20010202)40:3<580::aid-anie580>3.0.co;2-8
Subject(s) - electron paramagnetic resonance , derivative (finance) , density functional theory , single crystal , photochemistry , chemistry , materials science , crystallography , nuclear magnetic resonance , computational chemistry , physics , business , finance
The intermolecular exchange coupling 2 J for the light‐induced radical pair in a crystal of 2,2′‐di( ortho ‐chlorophenyl)‐4,4′,5,5′‐tetraphenylbiimidazole ( o ‐Cl‐HABI) was measured for the first time on the basis of Curie analyses of the EPR spectral intensities. The coupling constant evaluated from density functional theory calculations compares well with the experimental value. The picture shows the distribution of spin density for the radical pair.