A DFT study on dihydropyrazine annulated linear polyacenes: aromaticity, stability and HOMO-LUMO energy modulation

作者:Rakhi Ramachandran; Suresh Cherumuttathu H
来源:Physical Chemistry Chemical Physics, 2016, 18(35): 24631-24641.
DOI:10.1039/c6cp03723b

摘要

Linear polyacene (LPA) mimics containing up to 34 rings have been designed by annulating dihydropyrazine units to LPA cores and they showed enhanced aromatic character than the LPA due to significant mixing of the N-lone pairs with the carbon π-orbitals.

  • 出版日期2016