The mechanisms of a variety of thermal pericyclic fragmentation reactions of five-membered heterocyclic rings are subjected to scrutiny at a density functional level by computation of transition state free energy barriers and intrinsic reaction coordinates (IRCs). The preferred computed products generally match those observed in flash vacuum thermolysis experiments. For certain reactions, which also have the highest reaction temperatures and computed barriers, a degree of multireference character to the wave function manifests in an overestimation of the DFT-computed barrier, with a more reasonable barrier obtained by a CASSCF single point energy calculation. Many of the IRCs exhibit "hidden intermediates" along the reaction pathway, but co...
CASSCF, CASPT2, CCSD(T), and (U)B3LYP electronic structure calculations have been performed in order...
Density functional theory and ab initio calculations were carried out to investigate the pyrolysis m...
In sediments, the diaromatic carotenoid isorenieratene can undergo a wide range of molecular transfo...
The mechanisms of a variety of thermal pericyclic fragmentation reactions of five-membered heterocyc...
The potential energy surfaces for ring-closing metathesis reactions of a series of simple alpha,omeg...
When molecules are excited by photons or energetic particles, they will cool through the emission of...
B3LYP and CCSD(T) calculations, using an aug-cc-pVTZ basis set, have been carried out on the fragme...
We developed microwave flash pyrolysis (MFP), using graphite and other sensitizers to carry out high...
This thesis is concerned with the application, development, and assessment of computational approach...
This dissertation describes research that delves into exploring puzzling chemical phenomena utilizin...
International audienceA new and easy way to study reaction mechanisms by theoretical means is propos...
Herein we interrogate a type of heterolytic fragmentation reaction called a 'divergent fragmentation...
Abstract We introduce a database of 20 accurate cycloreversion barrier heights of 5-membered heteroc...
Presented here are computed rates for the thermal unimolecular decomposition of a variety of alkoxy ...
The release of kinetic energy in the decomposition of a metastable ion is a reflection of both the o...
CASSCF, CASPT2, CCSD(T), and (U)B3LYP electronic structure calculations have been performed in order...
Density functional theory and ab initio calculations were carried out to investigate the pyrolysis m...
In sediments, the diaromatic carotenoid isorenieratene can undergo a wide range of molecular transfo...
The mechanisms of a variety of thermal pericyclic fragmentation reactions of five-membered heterocyc...
The potential energy surfaces for ring-closing metathesis reactions of a series of simple alpha,omeg...
When molecules are excited by photons or energetic particles, they will cool through the emission of...
B3LYP and CCSD(T) calculations, using an aug-cc-pVTZ basis set, have been carried out on the fragme...
We developed microwave flash pyrolysis (MFP), using graphite and other sensitizers to carry out high...
This thesis is concerned with the application, development, and assessment of computational approach...
This dissertation describes research that delves into exploring puzzling chemical phenomena utilizin...
International audienceA new and easy way to study reaction mechanisms by theoretical means is propos...
Herein we interrogate a type of heterolytic fragmentation reaction called a 'divergent fragmentation...
Abstract We introduce a database of 20 accurate cycloreversion barrier heights of 5-membered heteroc...
Presented here are computed rates for the thermal unimolecular decomposition of a variety of alkoxy ...
The release of kinetic energy in the decomposition of a metastable ion is a reflection of both the o...
CASSCF, CASPT2, CCSD(T), and (U)B3LYP electronic structure calculations have been performed in order...
Density functional theory and ab initio calculations were carried out to investigate the pyrolysis m...
In sediments, the diaromatic carotenoid isorenieratene can undergo a wide range of molecular transfo...