Spin-orbit effects on magnetically induced current densities in the M-5(-) (M=N,P,As,Sb,Bi,Mc) clusters

Alvarez-Thon L.; Inostroza-Pino, Natalia

Keywords: aromaticity, relativistic effects, current density, spin-orbit, heavy elements, moscovium

Abstract

This study reports the spin-orbit effects on the aromaticity of the N-5(-), P-5(-), As-5(-), Sb-5(-), Bi-5(-), and Mc(5)(-) anionic clusters via the magnetically induced current-density method. All-electron density functional theory (DFT) calculations were carried out using the four-component Dirac-Coulomb (DC) hamiltonian, including scalar and spin-orbit relativistic effects. The magnetic index of aromaticity was calculated by numerical integration over the current flow between two atoms in the pentagonal ring. These values were compared to the spin-free values (spin-orbit coupling switched off), in order to assess the spin-orbit effect on aromaticity. It was found that in the heavy anions, Bi-5(-) and

Más información

Título de la Revista: JOURNAL OF COMPUTATIONAL CHEMISTRY
Volumen: 39
Número: 14
Editorial: WILEY-BLACKWELL
Fecha de publicación: 2018
Página de inicio: 862
Página final: 868
Idioma: English
Financiamiento/Sponsor: Fondo Nacional de Desarrollo Cientifico y TecnologicoComision Nacional de Investigacion Cientifica y Tecnologica (CONICYT)CONICYT FONDECYT {[}11140770, 1140306]
DOI:

10.1002/jcc.25170