Density functional calculations at B3LYP/6-31G* level were presented for some derivatives of dihydrophenazine. In agreement with the experimental observations, both compounds 1 and 2 have been found to establish non-planar orientations in regard to their dihydrophenazine moiety. Both the non-planarity and polarity of 1 is slightly higher than those of 2. The presence of the H atom of the anthracene moiety which lies so close to the N-site of the dihydrophenazine fragment might be the reason for the thermal instability of 1.
- Density functional theory calculations
- Dihydrophenazine derivatives
- Thermal instability
ASJC Scopus subject areas
- Condensed Matter Physics
- Physical and Theoretical Chemistry