Publication | Closed Access
On the NICS limitations to predict local and global current pathways in polycyclic systems
43
Citations
50
References
2021
Year
EngineeringNucleus-independent Chemical ShiftsNetwork AnalysisBicyclic HydrocarbonsComputational ChemistryChemistryGlobal Current PathwaysElectronic StructurePolycyclic SystemsSystems EngineeringMathematical ChemistryModeling And SimulationPhysicsComputer EngineeringQuantum ChemistryEnergyNatural SciencesGlobal Current DensitiesNics LimitationsChemical Thermodynamics
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.
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