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

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Rauhalahti , M , Taubert , S , Sundholm , D & Liegeois , V 2017 , ' Calculations of current densities for neutral and doubly charged persubstituted benzenes using effective core potentials ' , Physical Chemistry Chemical Physics , vol. 19 , no. 10 , pp. 7124-7131 . https://doi.org/10.1039/c7cp00194k

Title: Calculations of current densities for neutral and doubly charged persubstituted benzenes using effective core potentials
Author: Rauhalahti, Markus; Taubert, Stefan; Sundholm, Dage; Liegeois, Vincent
Contributor: University of Helsinki, Department of Chemistry
University of Helsinki, Department of Chemistry
University of Helsinki, Department of Chemistry
Date: 2017-03-14
Language: eng
Number of pages: 8
Belongs to series: Physical Chemistry Chemical Physics
ISSN: 1463-9076
URI: http://hdl.handle.net/10138/307921
Abstract: Magnetically induced current density susceptibilities and ring-current strengths have been calculated for neutral and doubly charged persubstituted benzenes C6X6 and C6X62+ 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 C6At6 and C6At62+ 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 C6I62+, C6At62+, C-6(SeH)(6)(2+), C-6(SeMe)(6)(2+), C-6(TeH)(6)(2+), C-6(TeMe)(6)(2+), and C-6(SbH2)(6)(2+) dications are doubly aromatic sustaining spatially separated ring currents in the carbon ring and in the exterior of the molecule. The C6I6+ radical cation is also found to be doubly aromatic with a weaker ring current than obtained for the dication.
Subject: APPROXIMATE COULOMB POTENTIALS
AUXILIARY BASIS-SETS
CORRELATION-ENERGY
RING CURRENTS
SIGMA-AROMATICITY
EXACT EXCHANGE
ELECTRON-GAS
PSEUDOPOTENTIALS
HEXAIODOBENZENE
DELOCALIZATION
116 Chemical sciences
114 Physical sciences
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