What is the covalency of hydrogen bonding?
SJ Grabowski - Chemical reviews, 2011 - ACS Publications
Hydrogen bonding is an important interaction playing a key role in chemical, physical, and
biochemical processes. 1-4 One can mention numerous examples such as the role of …
biochemical processes. 1-4 One can mention numerous examples such as the role of …
Computational tools for the electron localization function topological analysis
The algorithms used to generate three-dimensional grids of the electron localization function
ELF, to assign the data points to basins and to perform the integration of the one-electron …
ELF, to assign the data points to basins and to perform the integration of the one-electron …
Unraveling reaction mechanisms by means of quantum chemical topology analysis
J Andrés, P González‐Navarrete… - International Journal of …, 2014 - Wiley Online Library
A chemical reaction can be understood in terms of geometrical changes of the molecular
structures and reordering of the electronic densities involved in the process; therefore …
structures and reordering of the electronic densities involved in the process; therefore …
The synaptic order: a key concept to understand multicenter bonding
B Silvi - Journal of molecular structure, 2002 - Elsevier
The concept of multicenter bond is paradoxically counter intuitive in chemistry because most
of chemistry and molecular physics is thought in terms of two body interactions. Moreover …
of chemistry and molecular physics is thought in terms of two body interactions. Moreover …
Does the topological approach characterize the hydrogen bond?
The topological analysis of the electron localization function has been applied to complexes
representative of the weak, medium and strong hydrogen bond. For both the weak and the …
representative of the weak, medium and strong hydrogen bond. For both the weak and the …
Understanding and using the electron localization function
Publisher Summary Electron localization function (ELF) helps in understanding the empirical
concept of electron localization, specially the pair electron localization in the spirit of Lewis …
concept of electron localization, specially the pair electron localization in the spirit of Lewis …
Topological analysis of the electron localization function (ELF) applied to the electrophilic aromatic substitution
The topological analysis of the electron localization function ELF provides a partition of the
molecular space into basins of attractors which have a clear chemical signification. The …
molecular space into basins of attractors which have a clear chemical signification. The …
Transport and spectroscopy of the hydrated proton: a molecular dynamics study
The precise molecular nature of the hydrated proton, and its spectroscopic signatures, has
been a subject of heated discussions for many years. 1–3 The proton transport properties …
been a subject of heated discussions for many years. 1–3 The proton transport properties …
Understanding reaction mechanisms in organic chemistry from catastrophe theory applied to the electron localization function topology
Thomʼs catastrophe theory applied to the evolution of the topology of the electron
localization function (ELF) gradient field constitutes a way to rationalize the reorganization of …
localization function (ELF) gradient field constitutes a way to rationalize the reorganization of …
Uncovering Triradicaloid Structures in S1 Benzene Photochemistry**
Theoretical evidence concerning the multiradicaloid character in benzene photochemistry is
reported based on a topological analysis of the correlated electron localization function. The …
reported based on a topological analysis of the correlated electron localization function. The …