The anisotropy of the magnetically induced current density tensor can be computed by its original formulation, known in the literature as ACID, or by its revised definition AACID, which takes into account the asymmetric nature of the tensor. Integration over all molecular space of these two anisotropies allows the retrieval of two properties, which correlate with Hu¨ckel delocalization energy (HDE). When corrected for their dependency on the number of carbon atoms, only AACID keeps giving good correlations with the HDE. Application to a few non-planar isomers of benzene is also given.
Delocalization energy retrieved from the current density tensor
	
	
	
		
		
		
		
		
	
	
	
	
	
	
	
	
		
		
		
		
		
			
			
			
		
		
		
		
			
			
				
				
					
					
					
					
						
							
						
						
					
				
				
				
				
				
				
				
				
				
				
				
			
			
		
			
			
				
				
					
					
					
					
						
							
						
						
					
				
				
				
				
				
				
				
				
				
				
				
			
			
		
		
		
		
	
Monaco, Guglielmo
;Zanasi, Riccardo
			2019
Abstract
The anisotropy of the magnetically induced current density tensor can be computed by its original formulation, known in the literature as ACID, or by its revised definition AACID, which takes into account the asymmetric nature of the tensor. Integration over all molecular space of these two anisotropies allows the retrieval of two properties, which correlate with Hu¨ckel delocalization energy (HDE). When corrected for their dependency on the number of carbon atoms, only AACID keeps giving good correlations with the HDE. Application to a few non-planar isomers of benzene is also given.File in questo prodotto:
	
	
	
    
	
	
	
	
	
	
	
	
		
			
				
			
		
		
	
	
	
	
		
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