Intramolecular ferromagnetic coupling in bis-oxoverdazyl and bis-thioxoverdazyl diradicals with polyacene spacers uri icon

abstract

  • We predict the intramolecular exchange coupling constant (J) for 10 different oxo- and thioxo-verdazyl-based hi-spin ground-state diradicals with linear polyacene couplers of varying length using the broken symmetry approach in an unrestricted DFT framework. The magnetic characteristics of these systems are explained using the spin-density distribution, and an analysis is made by "magnetic" orbitals. The nuclear independent chemical shift (NICS) values have been calculated for the diradicals. The average NICS(1) (1 above the ring surface) value per benzenoid ring increases as the size of the coupler increases. So-called NICS(1) values [the difference among average NICS(1) per benzenoid ring in the coupler and the NICS(1) of the linear polyacene molecule] are correlated with J values. Bond orders and hyperfine coupling constants have also been evaluated and analyzed for the diradicals. 2009 Springer-Verlag.

published proceedings

  • THEORETICAL CHEMISTRY ACCOUNTS

author list (cited authors)

  • Bhattacharya, D., Shil, S., Misra, A., & Klein, D. J.

citation count

  • 37

complete list of authors

  • Bhattacharya, Debojit||Shil, Suranjan||Misra, Anirban||Klein, DJ

publication date

  • September 2010