The results of a theoretical study of the one-, two- and three-water hydrolyses of carbodiimide and the one- and two-water hydrolyses of methyleneimine are presented. All structures were optimized and characterized at the MP2(full)/6-31G* level of theory. Energies for the one-water hydrolysis of carbodiimide were determined at numerous higher levels of theory, up to the QCISD(T)(fc)/6-311+G(3df, 2p)//MP2- (full)/6-31G* level. The ΔE0(ΔG298) activation barriers for the rate-determining steps of the one-, two- and three-water hydrolyses of carbodiimide, respectively, are 44.8 (46.3), 29.3 (32.3) and 22.9 (26.2) kcal mol-1 at the MP2(full)/6-31G* level. The consideration of a second water molecule catalyzes the hydrolysis by 15.5 kcal mol-1 on...
There is growing evidence that some enzymes catalyze reactions through the formation of short–strong...
Nucleophilicity of NH2, N3, and O2 centers of cytosine toward a model quinone methide (o-QM) as alky...
Além do interesse intrínseco pelos seus aspectos mecanísticos, as reações de hidrólise de compostos ...
A quantum mechanical study is presented of the activation barrier of the one-, two-, and three-water...
Water is unique among liquids for its ability for tetrahedral coordination with four neighbouring mo...
The hydration of carbodiimide, isoelectronic with carbon dioxide, mediated by human carbonic anhydra...
Most of water molecules surrounding reacting biological systems in enzyme active sites or...
In order to suggest detailed mechanistic hypotheses for the formation and dehydration of a key carbi...
A computational study on the transamination reaction of molecular complexes that consist of NH2CH2CO...
The reaction mechanism between cyclopropenylidene and methyleneimine has been systematically investi...
A refined study of the water hydrolysis is made at the HF-MP2 level, with full counterpoise correcti...
The pH-independent, acid-catalyzed and base-catalyzed hydrolyses of N-acyloxymethylazetidin-2-ones a...
[[abstract]]Base catalyzed hydrolysis of methylacetate has been investigated at the ab initio MP2/6-...
The mechanism of the intramolecular Diels–Alder (IMDA) reaction of benzoquinone 1, in the absence an...
The mutarotation of the model sugar 2-tetrahydropyranol promoted by bifunctional catalysts such as f...
There is growing evidence that some enzymes catalyze reactions through the formation of short–strong...
Nucleophilicity of NH2, N3, and O2 centers of cytosine toward a model quinone methide (o-QM) as alky...
Além do interesse intrínseco pelos seus aspectos mecanísticos, as reações de hidrólise de compostos ...
A quantum mechanical study is presented of the activation barrier of the one-, two-, and three-water...
Water is unique among liquids for its ability for tetrahedral coordination with four neighbouring mo...
The hydration of carbodiimide, isoelectronic with carbon dioxide, mediated by human carbonic anhydra...
Most of water molecules surrounding reacting biological systems in enzyme active sites or...
In order to suggest detailed mechanistic hypotheses for the formation and dehydration of a key carbi...
A computational study on the transamination reaction of molecular complexes that consist of NH2CH2CO...
The reaction mechanism between cyclopropenylidene and methyleneimine has been systematically investi...
A refined study of the water hydrolysis is made at the HF-MP2 level, with full counterpoise correcti...
The pH-independent, acid-catalyzed and base-catalyzed hydrolyses of N-acyloxymethylazetidin-2-ones a...
[[abstract]]Base catalyzed hydrolysis of methylacetate has been investigated at the ab initio MP2/6-...
The mechanism of the intramolecular Diels–Alder (IMDA) reaction of benzoquinone 1, in the absence an...
The mutarotation of the model sugar 2-tetrahydropyranol promoted by bifunctional catalysts such as f...
There is growing evidence that some enzymes catalyze reactions through the formation of short–strong...
Nucleophilicity of NH2, N3, and O2 centers of cytosine toward a model quinone methide (o-QM) as alky...
Além do interesse intrínseco pelos seus aspectos mecanísticos, as reações de hidrólise de compostos ...