TY  -  
T1  - The effect of anion complexation on the aromatic properties of aromatic and antiaromatic porphyrinoids 
SN  -  /  
UR  - http://hdl.handle.net/10138/336148 
T3  -  
A1  - Valiev, Rashid R.; Valiulina, Lenara I.; Fliegl, Heike; Sundholm, Dage 
A2  -  
PB  -  
Y1  - 2020 
LA  - eng 
AB  - The effect of anion complexation on magnetically induced current densities and excitation energies of antiaromatic molecular rings has been investigated by calculations on expanded antiaromatic porphyrinoids including orangarin, rosarin, amethyrin and on a theoretically predicted strongly antiaromatic hydrocarbon ring. Magnetically induced current densities and the lowest vertical excitation energies have been calculated at the density functional theory (DFT) and time-dependent DFT (TDDFT) level... 
VO  -  
IS  -  
SP  -  
OP  -  
KW  - CURRENT DENSITIES; DESIGN; CHARACTER; PATHWAYS; THERMOCHEMISTRY; ENERGIES; 116 Chemical sciences 
N1  -   
PP  -  
ER  -