Calculations of current densities for neutral and doubly charged persubstituted benzenes using effective core potentials. Issue 10 (23rd February 2017)

• Record Type: Journal Article
• Authors: Rauhalahti, Markus; Taubert, Stefan; Sundholm, Dage; Liégeois, Vincent
• Is Part Of: Physical chemistry chemical physics. Volume 19:Issue 10(2017)
• Page Start: 7124
• Page End: 7131
• Publication Date: 2017-02-23
• Subjects: Chemistry, Physical and theoretical -- Periodicals; 541.3
• DOI: 10.1039/c7cp00194k
• Languages: English
• ISSNs: 1463-9076

Abstract

Abstract : Magnetically induced current density of C6 I6 2+ using GIMIC method and effective core potentials. Abstract : Magnetically induced current density susceptibilities and ring-current strengths have been calculated for neutral and doubly charged persubstituted benzenes C6 X6 and C6 X6 2+ with X = F, Cl, Br, I, At, SeH, SeMe, TeH, TeMe, and SbH2 . 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 C6 At6 and C6 At6 2+ 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 C6 I6 2+, C6 At6 2+, C6 (SeH)6 2+, C6 (SeMe)6 2+, C6 (TeH)6 2+, C6 (TeMe)6 2+, and C6 (SbH2 )6 2+ dications are doubly aromatic sustaining spatially separated ring currents in the carbon ring and in the exterior of the molecule. The C6 I6 + radical cation is also found to be doubly aromatic with a weaker ring current than obtained for the dication.