Published in
Royal Society of Chemistry, New Journal of Chemistry, 18(45), p. 8345-8351, 2021
DOI: 10.1039/d1nj01510a
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On the NICS limitations to predict local and global current pathways in polycyclic systems
Journal article published in 2021 by
Diego Inostroza 
,
Victor García ,
Osvaldo Yañez ,
Juan J. Torres-Vega ,
Alejandro Vásquez-Espinal ,
Ricardo Pino-Rios ,
Rodrigo Báez-Grez ,
William Tiznado
,
Victor García ,
Osvaldo Yañez ,
Juan J. Torres-Vega ,
Alejandro Vásquez-Espinal ,
Ricardo Pino-Rios ,
Rodrigo Báez-Grez ,
William Tiznado
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Abstract
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.