Substitution effects on optical properties of iminonitroxide- substituted iminonitroxide diradical

摘要: Absorption spectra of iminonitroxide-substituted iminonitroxide diradical (IN-IN) are calculated by means time-dependent density functional theory. Since IN-IN has two different conformations with small singlet–triplet gaps, the statistical average absorption spectrum is compared experimental one. We also investigate substitution effects CN, OMe, and NH2 groups found that introduction OMe results in redshift longer wavelength region due to delocalisation lowest unoccupied molecular orbital over lone pair from analyses on orbitals an IN monomeric unit instead IN-IN. On other hand, there no explicit difference short-wavelength spite these groups.