scholarly journals The effect of anion complexation on the aromatic properties of aromatic and antiaromatic porphyrinoids

2020 ◽  
Vol 44 (47) ◽  
pp. 20643-20650
Author(s):  
Rashid R. Valiev ◽  
Lenara I. Valiulina ◽  
Heike Fliegl ◽  
Dage Sundholm
Keyword(s):  
Induced Current ◽  
Excitation Energies ◽  
Anion Complexation ◽  
Current Densities ◽  
Molecular Rings

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.

scholarly journals Relations between the aromaticity and magnetic dipole transitions in the electronic spectra of hetero[8]circulenes

2018 ◽  
Vol 20 (48) ◽  
pp. 30239-30246 ◽  
Author(s):  
R. R. Valiev ◽  
G. V. Baryshnikov ◽  
D. Sundholm
Keyword(s):  
Perturbation Theory ◽  
Magnetic Dipole ◽  
Electronic Spectra ◽  
Second Order ◽  
Induced Current ◽  
Current Densities ◽  
Magnetic Dipole Transitions ◽  
Moller Plesset ◽  
Plesset Perturbation Theory

Magnetically induced current densities have been calculated at the second-order Møller–Plesset perturbation theory (MP2) level for seven hetero[8]circulenes and their dicationic and dianionic forms.

scholarly journals Predicting the degree of aromaticity of novel carbaporphyrinoids

2015 ◽  
Vol 17 (21) ◽  
pp. 14215-14222 ◽  
Author(s):  
Rashid R. Valiev ◽  
Heike Fliegl ◽  
Dage Sundholm
Keyword(s):  
Induced Current ◽  
Degree Of Aromaticity ◽  
Current Densities

Magnetically induced current densities have been calculated for dioxaporphyrin, dithiaporphyrin, true carbaporphyrins, and N-confused porphyrins using the gauge-including magnetically induced current (GIMIC) method.

Magnetically induced current density in triple-layered beryllium–boron clusters

2019 ◽  
Vol 21 (13) ◽  
pp. 7105-7114 ◽  
Author(s):  
Slađana Đorđević ◽  
Slavko Radenković
Keyword(s):  
Current Density ◽  
Induced Current ◽  
Boron Clusters ◽  
Aromatic Character ◽  
Current Densities

Magnetically induced current densities reveal the double aromatic character of the examined Be–B clusters.

scholarly journals Analysis of the magnetically induced current density of molecules consisting of annelated aromatic and antiaromatic hydrocarbon rings

2016 ◽  
Vol 18 (23) ◽  
pp. 15934-15942 ◽  
Author(s):  
Dage Sundholm ◽  
Raphael J. F. Berger ◽  
Heike Fliegl
Keyword(s):  
Current Density ◽  
Induced Current ◽  
Current Densities ◽  
Aromatic Pathway

The aromatic pathway of molecules with annelated aromatic and antiaromatic rings has been studied by calculating magnetically induced current densities.

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