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

Magnetically induced current density susceptibilities and ring-current strengths have been calculated for neutral and doubly charged persubstituted benzenes C X and C X with X = F, Cl, Br, I, At, SeH, SeMe, TeH, TeMe, and SbH . The current densities have been calculated using the gauge-including mag...

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Bibliographic Details
Published in:Physical chemistry chemical physics : PCCP 2017, Vol.19 (10), p.7124-7131
Main Authors: Rauhalahti, Markus, Taubert, Stefan, Sundholm, Dage, Liégeois, Vincent
Format: Article
Language:English
Subjects:
Carbon
Current density
Mathematical analysis
Relativistic effects
Rendering
Ring currents
Scalars
Strength
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Summary:Magnetically induced current density susceptibilities and ring-current strengths have been calculated for neutral and doubly charged persubstituted benzenes C X and C X with X = F, Cl, Br, I, At, SeH, SeMe, TeH, TeMe, and SbH . The current densities have been calculated using the gauge-including magnetically induced current (GIMIC) method, which has been interfaced to the Gaussian electronic structure code rendering current density calculations using effective core potentials (ECP) feasible. Relativistic effects on the ring-current strengths have been assessed by employing ECP calculations of the current densities. Comparison of the ring-current strengths obtained in calculations on C At and C At using relativistic and non-relativistic ECPs show that scalar relativistic effects have only a small influence on the ring-current strengths. Comparisons of the ring-current strengths and ring-current profiles show that the C I , C At , C (SeH) , C (SeMe) , C (TeH) , C (TeMe) , and C (SbH ) dications are doubly aromatic sustaining spatially separated ring currents in the carbon ring and in the exterior of the molecule. The C I radical cation is also found to be doubly aromatic with a weaker ring current than obtained for the dication.
ISSN:1463-9076
1463-9084
DOI:10.1039/c7cp00194k