Add time:09/08/2019         Source:sciencedirect.com

Among disubstituted at non-K region pyrenes, the most number of molecules contain the substituents at positions 1 and 6, followed by 1 and 8 whereas 1,3-disubstituted pyrenes are definitely unexplored. In this work, we present the theoretical calculations based on DFT and TD-DFT methods of 1,3,6,8-tetrasubstituted and 1,6-, and 1,8-disubstituted pyrenes which were confronted with the experimental data of synthesized, based on 1,3-dipolar cycloaddition, tetra- and disubstituted pyrenes derivatives containing tetrazole motif with n-butyl chain, what allow to find optimal parameters of quantum-chemical calculations which are necessary to obtain the reasonable theoretical results for 1,3-disubstituted by (hetero)aryl groups pyrenes. What will allow to answer if it is worthwhile to deal in arduous and laborious work with 1,3-disubstituted pyrene derivatives. Moreover, the knowledge about the differences and similarities among the group of disubstituted pyrenes at positions 1,3-, 1,6-, and 1,8- is crucial for design and synthesis of the materials with expected properties.

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