Abstract
The circular dichroism (CD) spectra in visible range of the 3-nitroaniline (m-NA) single crystal, of its solution in chloroform, and in the KBr pellet were recorded. Neither the molecular (m or C s) nor the crystal (mm2 or C 2v) point groups belong to the chiral groups. The DFT calculation of CD spectrum of the m-NA isolated neutral molecule confirmed its chirality. The red shifted bands in the calculated CD spectrum of m-NA radical anion (charged polaron), as compared with the neutral molecule, resemble better the spectra of solids than that of the solution. It seems that these facts corroborate qualitatively the “hop and turn” model explaining the m-NA optical nonlinearity and electric conductivity proposed in Szostak et al. [M.M. Szostak, H. Chojnacki, E. Staryga, M. Dłużniewski, G. Bąk, Chem. Phys. 365 (2009) 44–52].
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