Novel push-pull dendrons with high excited state dipole moments. Synthesis and theoretical analysis of unusual "branched electron distribution"

作者：Guadarrama Patricia^*; Teran Gerardo; Ramos Estrella; Gutierrez Jorge; Hernandez Madelyn

来源：Journal of Molecular Structure, 2015, 1086: 17-24.

DOI：10.1016/j.molstruc.2014.12.043

• Push-pull
• Dendron
• Solvatochromic method
• Excited state dipole moments
• DFT

The synthesis of novel highly delocalized push-pull dendrons is described. A modified protocol to conventional C-C coupling reaction was used with moderate yields. The excited state dipole moments of synthesized dendrons were estimated by the solvatochromic model using the E-T(N) polarity scale. In case of dendron of second generation with donor-acceptor groups, values around 23 D are obtained, denoting an efficient charge separation crucial in photovoltaic processes. From the theoretical analysis, there is a clear evidence of highly efficient electron delocalization in case of push-pull dendrons. The chosen theoretical model (M05-2X/cc-pVDZ) to describe the electronic behavior of the molecules under study was very precise in the estimation of dipole moments in excited state, with differences of 0.5-2.2 D, compared with the values obtained by the solvatochromic model.

• 出版日期2015-4-15