scholarly journals Aromaticity of the doubly charged [8]circulenes

2016 ◽  
Vol 18 (13) ◽  
pp. 8980-8992 ◽  
Author(s):  
Gleb V. Baryshnikov ◽  
Rashid R. Valiev ◽  
Nataliya N. Karaush ◽  
Dage Sundholm ◽  
Boris F. Minaev
Keyword(s):  
Induced Current ◽  
Current Densities ◽  
Doubly Charged

Magnetically induced current densities and current pathways have been calculated for a series of fully annelated dicationic and dianionic tetraphenylenes, which are also named [8]circulenes.

scholarly journals Calculations of current densities for neutral and doubly charged persubstituted benzenes using effective core potentials

2017 ◽  
Vol 19 (10) ◽  
pp. 7124-7131 ◽  
Author(s):  
Markus Rauhalahti ◽  
Stefan Taubert ◽  
Dage Sundholm ◽  
Vincent Liégeois
Keyword(s):  
Current Density ◽  
Induced Current ◽  
Current Densities ◽  
Doubly Charged ◽  
Effective Core Potentials

Magnetically induced current density of C6I62+ using GIMIC method and effective core potentials.

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.

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