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 …
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 …
Determination of the electron localization function from electron density
Approximate determination of electron localization function (ELF) from electron density and
its first and second derivatives is described. It is demonstrated that the second-order …
its first and second derivatives is described. It is demonstrated that the second-order …
Chemical bonding in hypervalent molecules: is the octet rule relevant?
S Noury, B Silvi, RJ Gillespie - Inorganic chemistry, 2002 - ACS Publications
The bonding in a large number of hypervalent molecules of P, As, S, Se, Te, Cl, and Br with
the ligands F, Cl, O, CH3, and CH2 has been studied using the topological analysis of the …
the ligands F, Cl, O, CH3, and CH2 has been studied using the topological analysis of the …
First aromatic ring formation by the radical-chain reaction of vinylacetylene and propargyl
Recent investigations illustrated that clustering of hydrocarbons by radical-chain reaction
(CHRCR) mechanism provides key mechanistic steps for the rapid synthesis of polycyclic …
(CHRCR) mechanism provides key mechanistic steps for the rapid synthesis of polycyclic …
A new model for C–C bond formation processes derived from the Molecular Electron Density Theory in the study of the mechanism of [3+ 2] cycloaddition reactions of …
Abstract The [3+ 2] cycloaddition (32CA) reactions of the nitrile ylide (NY) with ethylene and
with dicyanoethylene (DCE) have been studied using the Molecular Electron Density Theory …
with dicyanoethylene (DCE) have been studied using the Molecular Electron Density Theory …
Theoretical study of two-state reactivity of transition metal cations: the “difficult” case of iron ion interacting with water, ammonia, and methane
S Chiodo, O Kondakova, MC Michelini… - The Journal of …, 2004 - ACS Publications
The potential energy surfaces corresponding to the dehydrogenation reaction of H2O, NH3,
and CH4 molecules by Fe+ (6D, 4F) cation have been investigated in the framework of the …
and CH4 molecules by Fe+ (6D, 4F) cation have been investigated in the framework of the …
Understanding the Molecular Mechanism of the 1, 3‐Dipolar Cycloaddition between Fulminic Acid and Acetylene in Terms of the Electron Localization Function and …
The potential‐energy profile of the 1, 3‐dipolar cycloaddition of fulminic acid and ethyne has
been investigated theoretically within the framework provided by the electron localization …
been investigated theoretically within the framework provided by the electron localization …
Time-and isomer-resolved measurements of sequential addition of acetylene to the propargyl radical
Soot formation in combustion is a complex process in which polycyclic aromatic
hydrocarbons (PAHs) are believed to play a critical role. Recent works concluded that three …
hydrocarbons (PAHs) are believed to play a critical role. Recent works concluded that three …
What can we learn from two‐center three‐electron bonding with the topological analysis of ELF?
In this paper, a review is presented of the abundant literature on the two‐center three‐
electron (2c‐3e) bonding, which plays a crucial role in electron transfer and radical …
electron (2c‐3e) bonding, which plays a crucial role in electron transfer and radical …