Authors
Diego Inostroza, Victor García, Osvaldo Yañez, Juan J Torres-Vega, Alejandro Vásquez-Espinal, Ricardo Pino-Rios, Rodrigo Báez-Grez, William Tiznado
Publication date
2021
Journal
New Journal of Chemistry
Volume
45
Issue
18
Pages
8345-8351
Publisher
Royal Society of Chemistry
Description
Here, we analyze the possibility of predicting local and global current densities in a series of bicyclic hydrocarbons with 4n and 4n + 2 π-electrons from the nucleus-independent chemical shifts (NICS) computations. Our results show that although it is possible to establish the net current flows through C–C bonds, it is impossible to predict all the local and global weak current density flows. Thus, for polycyclic systems, it is essential to analyze magnetically induced current densities in conjunction with NICS measurements, or with induced magnetic fields, to have an adequate representation of the molecules’ magnetic behavior and their relationship with the aromaticity phenomenon.
Total citations
202120222023202411196
Scholar articles
D Inostroza, V García, O Yañez, JJ Torres-Vega… - New Journal of Chemistry, 2021