On the NICS limitations to predict local and global current pathways in polycyclic systems
Diego Inostroza, Víctor García García, Osvaldo Yáñez, Juan J. Torres‐Vega, Alejandro Vásquez‐Espinal, Ricardo Pino‐Rios, Rodrigo Báez‐Grez, William Tiznado
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.
Topics & Concepts
ChemistryCurrent (fluid)ComputationNucleusBicyclic moleculeSeries (stratigraphy)Computational chemistryChemical physicsStatistical physicsStereochemistryAlgorithmNeuroscienceThermodynamicsPhysicsBiologyPaleontologyComputer scienceSynthesis and Properties of Aromatic CompoundsAdvanced Chemical Physics StudiesPhotochemistry and Electron Transfer Studies