Second hyperpolarizabilities of singlet diradical compounds and their radical ions
Abstract
We investigate the second hyperpolarizabilities (γ) of singlet diradical s-indacene and its radical anion. It is found that the neutral s-indacene, which has an intermediate diradical character, exibits a positive γ value, while its radical anion does a negative γ value. Moreover, the magnitude of the γ value of s-indacene radical anion turns out to be significantly larger than that of neutral s-indacene. We also examine several singlet diradical 1,3-dipoles and their radical cations. On the basis of these results, we discuss the charging effects on γ in singlet diradical systems.
- Publication:
-
International Conference of Computational Methods in Sciences and Engineering 2009: (ICCMSE 2009)
- Pub Date:
- December 2012
- DOI:
- 10.1063/1.4771828
- Bibcode:
- 2012AIPC.1504..852F
- Keywords:
-
- free radicals;
- negative ions;
- nonlinear optical susceptibility;
- organic compounds;
- polarisability;
- 33.15.Kr;
- 42.65.An;
- Electric and magnetic moments polarizability and magnetic susceptibility;
- Optical susceptibility hyperpolarizability