Paenurk, Eno published the artcileSimple and efficient visualization of aromaticity: bond currents calculated from NICS values, Synthetic Route of 191-07-1, the publication is Physical Chemistry Chemical Physics (2022), 24(15), 8631-8644, database is CAplus and MEDLINE.
Aromaticity is a fundamental concept in chem., underpinning the properties and reactivity of many organic compounds and materials. The ability to easily and accurately discern aromatic behavior is key to leveraging it as a design element, yet most aromaticity metrics struggle to combine accurate quant. evaluation, intuitive interpretability, and user-friendliness. We introduce a new method, NICS2BC, which uses simple and inexpensive NICS calculations to generate information-rich and easily-interpreted bond-current graphs. We test the quant. and qual. characterizations afforded by NICS2BC for a selection of mols. of varying structural and electronic complexity, to demonstrate its accuracy and ease of anal. Moreover, we show that NICS2BC successfully identifies ring-current patterns in mols. known to be difficult cases to interpret with NICS and enables deeper understanding of local aromaticity trends, demonstrating that our method adds addnl. insight.
Physical Chemistry Chemical Physics published new progress about 191-07-1. 191-07-1 belongs to catalysis-chemistry, auxiliary class Electronic Materials, name is Coronene, and the molecular formula is C24H12, Synthetic Route of 191-07-1.
Referemce:
https://courses.lumenlearning.com/boundless-chemistry/chapter/catalysis/,
Catalysis – Wikipedia