Magnetic criteria of aromaticity

R Gershoni-Poranne, A Stanger - Chemical Society Reviews, 2015 - pubs.rsc.org
This review describes the current state of magnetic criteria of aromaticity. The introduction
contains the fundamentals of ring currents in aromatic and antiaromatic systems, followed by …

Calculations of magnetically induced current densities: theory and applications

D Sundholm, H Fliegl… - Wiley Interdisciplinary …, 2016 - Wiley Online Library
A review of computational studies of magnetically induced current density susceptibilities in
molecules and their relation to experiments is presented. The history of the investigation of …

Excited state aromaticity and antiaromaticity: opportunities for photophysical and photochemical rationalizations

M Rosenberg, C Dahlstrand, K Kilsa… - Chemical …, 2014 - ACS Publications
Aromaticity is one of the most widely applied concepts within chemistry. It plays a major role
in the rationalization of a range of chemical properties in the electronic ground state, despite …

The gauge including magnetically induced current method

H Fliegl, S Taubert, O Lehtonen… - Physical Chemistry …, 2011 - pubs.rsc.org
An overview of applications of the recently developed gauge including magnetically induced
current method (GIMIC) is presented. The GIMIC method is used to obtain magnetically …

Aromaticity reversal induced by vibrations in cyclo [16] carbon

I Rončević, FJ Leslie, M Rossmannek… - Journal of the …, 2023 - ACS Publications
Aromaticity is typically regarded as an intrinsic property of a molecule, correlated with
electron delocalization, stability, and other properties. Small variations in the molecular …

Program Package for the Calculation of Origin-Independent Electron Current Density and Derived Magnetic Properties in Molecular Systems

G Monaco, FF Summa, R Zanasi - Journal of Chemical Information …, 2020 - ACS Publications
We present SYSMOIC, a program package for the calculation of the origin-independent
current density induced at first order by an external magnetic field in planar and nonplanar …

Obtaining relative induced ring currents quantitatively from NICS

A Stanger - The Journal of Organic Chemistry, 2010 - ACS Publications
A model for obtaining the σ-only effect on the nucleus-independent chemical shift (NICS) is
introduced. By subtracting the values obtained for the “σ-only” model from the respective …

Analyzing magnetically induced currents in molecular systems using current-density-functional theory

TJP Irons, L Spence, G David, BT Speake… - The Journal of …, 2020 - ACS Publications
A suite of tools for the analysis of magnetically induced currents is introduced. These are
applicable to both the weak-field regime, well described by linear response perturbation …

An efficient implementation of two-component relativistic density functional theory with torque-free auxiliary variables

A Petrone, DB Williams-Young, S Sun… - The European Physical …, 2018 - Springer
An integration and assembly strategy for efficient evaluation of the exchange correlation
term in relativistic density functional theory within two-component Kohn–Sham framework is …

Can the current density map topology be extracted from the nucleus independent chemical shifts?

S Van Damme, G Acke, RWA Havenith… - Physical Chemistry …, 2016 - pubs.rsc.org
Aromatic compounds are characterised by the presence of a ring current when in a magnetic
field. As a consequence, current density maps are used to assess (the degree of) aromaticity …