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 …
Theoretical evaluation of electron delocalization in aromatic molecules by means of atoms in molecules (AIM) and electron localization function (ELF) topological …
Benzene is the emblematic example of an aromatic molecule, and the problem of its
structure has given rise to a chemical serial story running over several decades. The …
structure has given rise to a chemical serial story running over several decades. The …
Introducing DDEC6 atomic population analysis: part 3. Comprehensive method to compute bond orders
TA Manz - RSC advances, 2017 - pubs.rsc.org
Developing a comprehensive method to compute bond orders is a problem that has eluded
chemists since Lewis's pioneering work on chemical bonding a century ago. Here, a …
chemists since Lewis's pioneering work on chemical bonding a century ago. Here, a …
Bond order and valence indices: A personal account
I Mayer - Journal of computational chemistry, 2007 - Wiley Online Library
The paper accounts for the author's activity in developing bond order and valence indices
since the early 80s. These indices represent an important conceptual link between the …
since the early 80s. These indices represent an important conceptual link between the …
Complementarity of QTAIM and MO theory in the study of bonding in donor–acceptor complexes
F Cortés-Guzmán, RFW Bader - Coordination Chemistry Reviews, 2005 - Elsevier
The quantum theory of an atom in a molecule, QTAIM, provides chemists with a choice of
how to interpret, understand and predict the observations of experimental chemistry. They …
how to interpret, understand and predict the observations of experimental chemistry. They …
Energetic aspects of cyclic pi-electron delocalization: evaluation of the methods of estimating aromatic stabilization energies
MK Cyrański - Chemical reviews, 2005 - ACS Publications
In quantum mechanics the state of an electron is defined within the frame of probabilistic
theory. 1 The electrons of an isolated atom are confined to the space of this atom, which in …
theory. 1 The electrons of an isolated atom are confined to the space of this atom, which in …
The delocalization index as an electronic aromaticity criterion: application to a series of planar polycyclic aromatic hydrocarbons
This work introduces a new local aromaticity measure, defined as the mean of Bader's
electron delocalization index (DI) of para‐related carbon atoms in six‐membered rings. This …
electron delocalization index (DI) of para‐related carbon atoms in six‐membered rings. This …
Toward a consistent interpretation of the QTAIM: tortuous link between chemical bonds, interactions, and bond/line paths
C Foroutan‐Nejad, S Shahbazian… - Chemistry–A European …, 2014 - Wiley Online Library
Currently, bonding analysis of molecules based on the Quantum Theory of Atoms in
Molecules (QTAIM) is popular; however,“misinterpretations” of the QTAIM analysis are also …
Molecules (QTAIM) is popular; however,“misinterpretations” of the QTAIM analysis are also …
Significance of hydrogen bonding and other noncovalent interactions in determining octahedral tilting in the CH3NH3PbI3 hybrid organic-inorganic halide …
Abstract The CH3NH3PbI3 (methylammonium lead triiodide) perovskite semiconductor
system has been viewed as a blockbuster research material during the last five years …
system has been viewed as a blockbuster research material during the last five years …
A guided tour through modern charge density analysis
A concise summary is provided on the basic aspects of charge density (CD) analysis and an
overview of the charge density research and developments over the last 10 years. A glimpse …
overview of the charge density research and developments over the last 10 years. A glimpse …