A new C–C bond formation model based on the quantum chemical topology of electron density
LR Domingo - RSC Advances, 2014 - pubs.rsc.org
ELF topological analyses of bonding changes in non-polar, polar and ionic organic
reactions involving the participation of CC (X) double bonds make it possible to establish a …
reactions involving the participation of CC (X) double bonds make it possible to establish a …
Conceptual, qualitative, and quantitative theories of 1, 3‐dipolar and diels–alder cycloadditions used in synthesis
The application and performance of conceptual and qualitative theories and quantitative
quantum mechanical methods to the study of mechanism, reactivity, and selectivity of 1, 3 …
quantum mechanical methods to the study of mechanism, reactivity, and selectivity of 1, 3 …
Analysis of hydrogen-bond interaction potentials from the electron density: integration of noncovalent interaction regions
J Contreras-García, W Yang… - The Journal of Physical …, 2011 - ACS Publications
Hydrogen bonds are of crucial relevance to many problems in chemistry, biology, and
materials science. The recently developed NCI (noncovalent interactions) index enables …
materials science. The recently developed NCI (noncovalent interactions) index enables …
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 …
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 …
Revisiting the bonding evolution theory: a fresh perspective on the ammonia pyramidal inversion and bond dissociations in ethane and borazane
L Ayarde-Henríquez, C Guerra… - Physical Chemistry …, 2023 - pubs.rsc.org
This work offers a comprehensive and fresh perspective on the bonding evolution theory
(BET) framework, originally proposed by Silvi and collaborators [X. Krokidis, S. Noury and B …
(BET) framework, originally proposed by Silvi and collaborators [X. Krokidis, S. Noury and B …
Understanding the high reactivity of the azomethine ylides in [3+ 2] cycloaddition reactions
LR Domingo, E Chamorro… - Letters in Organic …, 2010 - ingentaconnect.com
The electronic reorganization along the [3+ 2] cycloaddition (32CA) reaction of the simplest
azomethine ylide (AY) with ethylene has been studied using the topological analysis of the …
azomethine ylide (AY) with ethylene has been studied using the topological analysis of the …
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 …
New findings on the Diels− Alder reactions. An analysis based on the bonding evolution theory
Two Diels− Alder type reactions, ie, normal electron demand (NED) between 1, 3-butadiene
(BD) and acrolein (Acr) and inverse electron demand (IED) between 2, 4-pentadienal (PDA) …
(BD) and acrolein (Acr) and inverse electron demand (IED) between 2, 4-pentadienal (PDA) …
Coupling quantum interpretative techniques: another look at chemical mechanisms in organic reactions
A cross ELF/NCI analysis is tested over prototypical organic reactions. The synergetic use of
ELF and NCI enables the understanding of reaction mechanisms since each method can …
ELF and NCI enables the understanding of reaction mechanisms since each method can …