Molecular electrostatic potential analysis: A powerful tool to interpret and predict chemical reactivity
The molecular electrostatic potential (MESP) V (r) data derived from a reliable quantum
chemical method has been widely used for the interpretation and prediction of various …
chemical method has been widely used for the interpretation and prediction of various …
Quantifying aromaticity with electron delocalisation measures
Aromaticity cannot be measured directly by any physical or chemical experiment because it
is not a well-defined magnitude. Its quantification is done indirectly from the measure of …
is not a well-defined magnitude. Its quantification is done indirectly from the measure of …
A comprehensive electron wavefunction analysis toolbox for chemists, Multiwfn
T Lu - The Journal of Chemical Physics, 2024 - pubs.aip.org
Analysis of electron wavefunction is a key component of quantum chemistry investigations
and is indispensable for the practical research of many chemical problems. After more than …
and is indispensable for the practical research of many chemical problems. After more than …
The geometry and electronic structure of Aristolochic acid: possible implications for a frozen resonance
S Manzetti, T Lu - Journal of Physical Organic Chemistry, 2013 - Wiley Online Library
Molecular mutagens and carcinogens are structures which carry chemical and electronic
properties that disturb and interact with the genomic machinery. Principally, a rule of thumb …
properties that disturb and interact with the genomic machinery. Principally, a rule of thumb …
The electron density of delocalized bonds (EDDB) applied for quantifying aromaticity
In this study the recently developed electron density of delocalized bonds (EDDB) is used to
define a new measure of aromaticity in molecular rings. The relationships between bond …
define a new measure of aromaticity in molecular rings. The relationships between bond …
On the performance of some aromaticity indices: a critical assessment using a test set
Aromaticity is a central chemical concept widely used in modern chemistry for the
interpretation of molecular structure, stability, reactivity, and magnetic properties of many …
interpretation of molecular structure, stability, reactivity, and magnetic properties of many …
An electronic aromaticity index for large rings
E Matito - Physical Chemistry Chemical Physics, 2016 - pubs.rsc.org
We introduce a new electronic aromaticity index, AV1245, consisting of an average of the 4-
center multicenter indices (MCI) along the ring that keeps a positional relationship of 1, 2, 4 …
center multicenter indices (MCI) along the ring that keeps a positional relationship of 1, 2, 4 …
Electron sharing indexes at the correlated level. Application to aromaticity calculations
Electron sharing indexes (ESI) have been applied to numerous bonding situations to
provide an insight into the nature of the molecular electronic structures. Some of the most …
provide an insight into the nature of the molecular electronic structures. Some of the most …
New electron delocalization tools to describe the aromaticity in porphyrinoids
I Casademont-Reig, T Woller… - Physical Chemistry …, 2018 - pubs.rsc.org
The role of aromaticity in porphyrinoids is a current subject of debate due to the intricate
structure of these macrocycles, which can adopt Hückel, Möbius and even figure-eight …
structure of these macrocycles, which can adopt Hückel, Möbius and even figure-eight …
A uniform approach to the description of multicenter bonding
A novel method for investigating the multicenter bonding patterns in molecular systems by
means of the so-called Electron Density of Delocalized Bonds (EDDB) is introduced and …
means of the so-called Electron Density of Delocalized Bonds (EDDB) is introduced and …