Thermal instability of 5-(9-anthrylmethyl)-10-methyl-5,10-dihydrophenazine. A quantum chemical DFT study

Add time:08/27/2019    Source:sciencedirect.com

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.

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