Syntheses and spin structures of 1,6-dithiapyrene derivatives having imino nitroxide or oxoverdazyl moiety

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.