Understanding the reactivity of captodative ethylenes in polar cycloaddition reactions. A theoretical study

LR Domingo, E Chamorro, P Pérez - The Journal of organic …, 2008 - ACS Publications
The electrophilic/nucleophilic character of a series of captodative (CD) ethylenes involved in
polar cycloaddition reactions has been studied using DFT methods at the B3LYP/6-31G (d) …

Quantum chemical calculations with the inclusion of nonspecific and specific solvation: asymmetric transfer hydrogenation with bifunctional ruthenium catalysts

PA Dub, T Ikariya - Journal of the American Chemical Society, 2013 - ACS Publications
Details of the mechanism of asymmetric transfer hydrogenation of ketones catalyzed by two
chiral bifunctional ruthenium complexes,(S)-RuH [(R, R)-OCH (Ph) CH (Ph) NH2](η6 …

Concerted reactions and mechanism of glucose pyrolysis and implications for cellulose kinetics

V Seshadri, PR Westmoreland - The Journal of Physical Chemistry …, 2012 - ACS Publications
Concerted reactions are proposed to be keys to understanding thermal decomposition of
glucose in the absence of ionic chemistry, including molecular catalysis by ROH molecules …

On electron pair rearrangements in photochemical reactions: 1, 3-cyclohexadiene ring opening

C Guerra, L Ayarde-Henríquez… - The Journal of …, 2021 - ACS Publications
1, 3-Cyclohexadiene ring opening has been studied within the bonding evolution theory
(BET) framework. We have focused on describing for the first time the electron pair …

Understanding the kinetic solvent effects on the 1, 3‐dipolar cycloaddition of benzonitrile N‐oxide: a DFT study

W Benchouk, SM Mekelleche, B Silvi… - Journal of Physical …, 2011 - Wiley Online Library
The kinetic solvent effects on the 1, 3‐dipolar cycloaddition (13DC) of benzonitrile N‐oxide
with cyclopentene [T. Rispens and JBFN Engberts, J. Phys. Org. Chem. 2005; 18, 908–917] …

An understanding of the electrophilic/nucleophilic behavior of electro-deficient 2, 3-disubstituted 1, 3-butadienes in polar Diels− Alder reactions. A density functional …

LR Domingo, E Chamorro, P Perez - The Journal of Physical …, 2008 - ACS Publications
The electrophilic/nucleophilic behavior of dimethyl 2, 3-dimethylenesuccinate 1, an electron-
deficient 2, 3-disubstituted 1, 3-butadiene, in polar Diels− Alder reactions has been studied …

Cyanide detection using a triazolopyridinium salt

TF Robbins, H Qian, X Su, RP Hughes… - Organic …, 2013 - ACS Publications
A triazolopyridinium salt chemodosimeter has been developed that displays a 60-fold
enhancement in fluorescence upon reaction with cyanide. The novel, fast, selective and …

Theory, experiment and unusual features of potential energy surfaces of pericyclic and pseudopericyclic reactions with sequential transition structures

D Martin Birney - Current Organic Chemistry, 2010 - ingentaconnect.com
Recent computational and experimental studies of organic reactions that show sequential
transition structures on the potential energy surfaces are reviewed. The specific focus is on …

Roles of hydroxyls in the noncatalytic and catalyzed formation of levoglucosan from glucose

V Seshadri, PR Westmoreland - Catalysis Today, 2016 - Elsevier
Hydroxyl groups in the simple cyclic sugar β-d-glucose are key to its formation of bicyclic
levoglucosan, whether by unimolecular reaction or by catalysis through external hydroxyls …

Solving the pericyclic–pseudopericyclic puzzle in the ring-closure reactions of 1, 2, 4, 6-heptatetraene derivatives

CS López, ON Faza, M Freindorf, E Kraka… - The Journal of …, 2016 - ACS Publications
The ongoing controversy whether cyclization reactions of conjugated allenes or ketenes
follow a pericyclic or a pseudopericyclic mechanism has triggered dozens of investigations …