scholarly journals The influence of heteroatoms on the aromatic character and the current pathways of B2N2-dibenzo[a,e]pentalenes

2017 ◽  
Vol 19 (30) ◽  
pp. 20213-20223 ◽  
Author(s):  
Maria Dimitrova ◽  
Heike Fliegl ◽  
Dage Sundholm
Keyword(s):  
Induced Current ◽  
Aromatic Character ◽  
Current Densities

Four polycyclic molecules have been investigated at the DFT level of theory using magnetically induced current densities calculated with the GIMIC program as an indicator of their (anti)aromaticity.

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 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.

scholarly journals Magnetic Aromaticity of Cycloporphyrin Nanorings

Chemistry ◽  
2021 ◽  
Vol 3 (3) ◽  
pp. 991-1004
Author(s):  
Alessandro Landi ◽  
Francesco Ferdinando Summa ◽  
Guglielmo Monaco
Keyword(s):  
Quantum Mechanics ◽  
Direct Methods ◽  
Current Strength ◽  
Induced Current ◽  
Indirect Methods ◽  
Standard Quantum ◽  
Aromatic Character ◽  
Nuclear Shielding

The ascertainment of magnetic aromaticity is not necessarily straightforward, especially for large and bent systems, such as the cycloporphyrin nanorings recently synthesized by the group of Anderson. Six of these cycloporphyrin nanorings were studied here computationally. Indirect methods, based on nuclear shielding and magnetizabilities, and direct methods, based on standard quantum mechanics, were both used effectively to determine their magnetically induced current strength, which mostly confirmed Anderson’s classification. However, in the case of hexanions, and in particular for cyclohexaporphyrin hexacations, a significant cancellation of delocalized diatropic and paratropic flow occurred, showing that the resultant faint aromatic character was a result of competing aromatic and antiaromatic contributions, as also evidenced by the ipsocentric method. A warning is renewed on the use of isotropic shielding to determine the tropicity of the magnetically induced current.

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