TY - JOUR
T1 - On the NICS limitations to predict local and global current pathways in polycyclic systems
AU - Inostroza, Diego
AU - García, Victor
AU - Yañez, Osvaldo
AU - Torres-Vega, Juan J.
AU - Vásquez-Espinal, Alejandro
AU - Pino-Rios, Ricardo
AU - Báez-Grez, Rodrigo
AU - Tiznado, William
N1 - Publisher Copyright:
© 2021 The Royal Society of Chemistry and the Centre National de la Recherche Scientifique.
PY - 2021/5/14
Y1 - 2021/5/14
N2 - 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.
AB - 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.
UR - http://www.scopus.com/inward/record.url?scp=85105844510&partnerID=8YFLogxK
U2 - 10.1039/d1nj01510a
DO - 10.1039/d1nj01510a
M3 - Article
AN - SCOPUS:85105844510
VL - 45
SP - 8345
EP - 8351
JO - New Journal of Chemistry
JF - New Journal of Chemistry
SN - 1144-0546
IS - 18
ER -