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

Markus Rauhalahti, Stefan Taubert, Dage Sundholm, Vincent Liégeois

Résultats de recherche: Recherche - Revue par des pairsArticle

Résumé

Magnetically induced current density susceptibilities and ring-current strengths have been calculated for neutral and doubly charged persubstituted benzenes C6X6 and C6X6 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 C6At6 and C6At6 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 C6I6 2+, C6At6 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 C6I6 + radical cation is also found to be doubly aromatic with a weaker ring current than obtained for the dication.

langueAnglais
Pages7124-7131
Nombre de pages8
journalPhysical chemistry chemical physics
Volume19
Numéro10
Les DOIs
étatPublié - 2017

Empreinte digitale

ring currents
benzene
current density
Benzene
Current density
Induced currents
relativistic effects
Gages
Electronic structure
Cations
Carbon
Molecules
sustaining
scalars
electronic structure
magnetic permeability
cations
carbon
rings
profiles

Citer ceci

@article{589adfa78d9a4b2ea5111f894637db72,
title = "Calculations of current densities for neutral and doubly charged persubstituted benzenes using effective core potentials",
abstract = "Magnetically induced current density susceptibilities and ring-current strengths have been calculated for neutral and doubly charged persubstituted benzenes C6X6 and C6X6 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 C6At6 and C6At6 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 C6I6 2+, C6At6 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 C6I6 + radical cation is also found to be doubly aromatic with a weaker ring current than obtained for the dication.",
author = "Markus Rauhalahti and Stefan Taubert and Dage Sundholm and Vincent Liégeois",
year = "2017",
doi = "10.1039/c7cp00194k",
volume = "19",
pages = "7124--7131",
journal = "Physical chemistry chemical physics",
issn = "1463-9076",
publisher = "Royal Society of Chemistry",
number = "10",

}

Calculations of current densities for neutral and doubly charged persubstituted benzenes using effective core potentials. / Rauhalahti, Markus; Taubert, Stefan; Sundholm, Dage; Liégeois, Vincent.

Dans: Physical chemistry chemical physics, Vol 19, Numéro 10, 2017, p. 7124-7131.

Résultats de recherche: Recherche - Revue par des pairsArticle

TY - JOUR

T1 - Calculations of current densities for neutral and doubly charged persubstituted benzenes using effective core potentials

AU - Rauhalahti,Markus

AU - Taubert,Stefan

AU - Sundholm,Dage

AU - Liégeois,Vincent

PY - 2017

Y1 - 2017

N2 - Magnetically induced current density susceptibilities and ring-current strengths have been calculated for neutral and doubly charged persubstituted benzenes C6X6 and C6X6 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 C6At6 and C6At6 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 C6I6 2+, C6At6 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 C6I6 + radical cation is also found to be doubly aromatic with a weaker ring current than obtained for the dication.

AB - Magnetically induced current density susceptibilities and ring-current strengths have been calculated for neutral and doubly charged persubstituted benzenes C6X6 and C6X6 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 C6At6 and C6At6 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 C6I6 2+, C6At6 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 C6I6 + radical cation is also found to be doubly aromatic with a weaker ring current than obtained for the dication.

UR - http://www.scopus.com/inward/record.url?scp=85015734249&partnerID=8YFLogxK

U2 - 10.1039/c7cp00194k

DO - 10.1039/c7cp00194k

M3 - Article

VL - 19

SP - 7124

EP - 7131

JO - Physical chemistry chemical physics

T2 - Physical chemistry chemical physics

JF - Physical chemistry chemical physics

SN - 1463-9076

IS - 10

ER -