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 …

Aromatic pathways of porphins, chlorins, and bacteriochlorins

H Fliegl, D Sundholm - The Journal of organic chemistry, 2012 - ACS Publications
Magnetically induced current densities have been calculated for free-base porphynoids
using the gauge including magnetically induce current (GIMIC) method. Numerical …

Validity and limitations of the bridged annulene model for porphyrins

J Aihara, Y Nakagami, R Sekine… - The Journal of Physical …, 2012 - ACS Publications
According to the bridged annulene model, macrocyclic aromaticity of a porphyrinoid species
can be attributed to the annulene-like main macrocyclic conjugation pathway (MMCP) …

Porphyrins: Electronic structure and ultraviolet/visible absorption spectroscopy

MC Simpson, NI Novikova - Fundamentals of Porphyrin …, 2022 - Wiley Online Library
This chapter discusses porphyrin electronic structure from the early models to modern
computational methods, with emphasis upon merging the intuitive power of models such as …

Writing with ring currents: selectively hydrogenated polycyclic aromatics as finite models of graphene and graphane

PW Fowler, CM Gibson… - Proceedings of the …, 2014 - royalsocietypublishing.org
Alternating partial hydrogenation of the interior region of a polycyclic aromatic hydrocarbon
gives a finite model system representing systems on the pathway from graphene to the …

Topology of the magnetically induced current density and proton magnetic shielding in hydrogen bonded systems

G Monaco, P Della Porta, M Jabłoński… - Physical Chemistry …, 2015 - pubs.rsc.org
It is pointed out that a common feature of the current density induced in hydrogen bonded
systems X–H⋯ Y–Z by a magnetic field perpendicular to the H-bond is a continuous …

Synthesis, Optical Properties, and Electronic Structures of Fully Core‐Modified Porphyrin Dications and Isophlorins

M Kon‐no, J Mack, N Kobayashi… - … A European Journal, 2012 - Wiley Online Library
The synthesis, structures, optical properties, and electronic structures of the
tetraphenyltetrathiaporphyrin dication (S4TPP2+, 6) and tetrakis (pentafluorophenyl) …

Magnetically induced current density spatial domains

G Monaco, R Zanasi - The Journal of Physical Chemistry A, 2019 - ACS Publications
The pseudostagnation graphs of the current density induced by a magnetic field
perpendicular to the plane of the carbon atoms of benzene and cyclopropane, chosen as …

Three Contra-Rotating Currents from a Rational Design of Polycyclic Aromatic Hydrocarbons: altan-Corannulene and altan-Coronene

G Monaco, R Zanasi - The Journal of Physical Chemistry A, 2012 - ACS Publications
Both the ab initio expression of the current density within the ipsocentric approach and
conjugated circuit models indicate that placing an unsaturated hydrocarbon inside a [4 n] …