Magnetic criteria of aromaticity
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 …
contains the fundamentals of ring currents in aromatic and antiaromatic systems, followed by …
Calculations of magnetically induced current densities: theory and applications
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 …
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 …
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 …
current method (GIMIC) is presented. The GIMIC method is used to obtain magnetically …
Aromaticity reversal induced by vibrations in cyclo [16] carbon
Aromaticity is typically regarded as an intrinsic property of a molecule, correlated with
electron delocalization, stability, and other properties. Small variations in the molecular …
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
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 …
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 …
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
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 …
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
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 …
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?
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 …
field. As a consequence, current density maps are used to assess (the degree of) aromaticity …