Journal
POLYHEDRON
Volume 22, Issue 14-17, Pages 2219-2225Publisher
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/S0277-5387(03)00197-9
Keywords
1,6-dithiapyrene; imino nitroxide; oxoverdazyl; spin structure; density functional theory; ESR/ENDOR/TRIPLE spectroscopy
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1,6-Dithiapyrene (DTPY) derivatives containing imino nitroxide or 1,5-dimethyl-6-oxoverdazyl moiety 1 and 2 have been designed as new neutral radicals, and their syntheses were carried out from DTPY in three steps. The isotropic hyperfine coupling constants of the protons and nitrogen atoms for 1 and 2 were determined by ESR/ENDOR/TRIPLE measurements and ESR simulations. Their assignments were made with the help of the density functional theory by using GAUSSIAN-98 with the UBLYP/6-31G**//UBLYP/6-31G** method. The syntheses of 1 and 2 contribute to the expansion of structural diversity in the field of the magnetic and conductive materials. (C) 2003 Elsevier Science Ltd. All rights reserved.
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