Add to ORKGThe ab initio quantum chemical methods are applied to investigate mutual transformations of peracetic acid and 3-methyl-1,2-dioxirane-3-ol. It is for the first time found that the peroxycarboxylic group proton is bonded simultaneously to three oxygen atoms as in both tautomers as well in the activated complex. Furthermore, it is found that the suitable tautomeric transition 'coordinate' has a complex character and can't be reduced to simple proton mode. Both peculiarities are substantial for tautomeric transition mechanism and make doubtful the adopted mechanism of olefin epoxidation since for both reactions the proton transfer stage is common
A theoretical study of propylene oxide acid-catalyzed hydrolysis was performed by investigation of t...
The oxygen atom transfer reaction from the Mimoun-type complex MoO(η2-O2)2OPH3 to ethylene C2H4 affo...
The oxygen insertion into C-H bonds (of methane, isobutane, and acetone) by dioxiranes (parent dioxi...
The ab initio quantum chemical methods are applied to investigate mutual transformations of peraceti...
Density functional theory (B3LYP/6-31G(d, p)) and the Möller-Plesset perturbation theory (MP2/6-31G(...
The epoxidation reaction of R-carvone 8 with peracetic acid 9 has been studied within the molecular ...
In an explorative study of the opportunities for synthesis provided by oxidation of natural aminoaci...
The mechanism of the epoxidation of two chiral allylic alcohols, i.e., 3-methyl-3-buten-2-ol and (Z)...
The transition structures (TSs) for the epoxidation of 2-propen-1-ol and 2-cyclobuten-1-ol with pero...
Topological analysis based on DFT calculations regarding proton transfer reaction in salicylideneani...
The B3LYP/6-31G(d, p) method of density functional theory was used to study the influence of carboxy...
Potential-energy surfaces for the epoxidns. of CH2:CHCH2OH (I) with dioxirane (II) and dimethyldioxi...
The fi ne structure of the π l,π*-absorption of hydroxyanthraquinones solutions in sulfuric acid ari...
Ab initio Hartree Fock calculations have been carried out on the complex L2Pt(\u3b72-O2) and its der...
RB3LYP calculations, on reaction of performic acid with cyclic allylic alcohols, demonstrate that t...
A theoretical study of propylene oxide acid-catalyzed hydrolysis was performed by investigation of t...
The oxygen atom transfer reaction from the Mimoun-type complex MoO(η2-O2)2OPH3 to ethylene C2H4 affo...
The oxygen insertion into C-H bonds (of methane, isobutane, and acetone) by dioxiranes (parent dioxi...
The ab initio quantum chemical methods are applied to investigate mutual transformations of peraceti...
Density functional theory (B3LYP/6-31G(d, p)) and the Möller-Plesset perturbation theory (MP2/6-31G(...
The epoxidation reaction of R-carvone 8 with peracetic acid 9 has been studied within the molecular ...
In an explorative study of the opportunities for synthesis provided by oxidation of natural aminoaci...
The mechanism of the epoxidation of two chiral allylic alcohols, i.e., 3-methyl-3-buten-2-ol and (Z)...
The transition structures (TSs) for the epoxidation of 2-propen-1-ol and 2-cyclobuten-1-ol with pero...
Topological analysis based on DFT calculations regarding proton transfer reaction in salicylideneani...
The B3LYP/6-31G(d, p) method of density functional theory was used to study the influence of carboxy...
Potential-energy surfaces for the epoxidns. of CH2:CHCH2OH (I) with dioxirane (II) and dimethyldioxi...
The fi ne structure of the π l,π*-absorption of hydroxyanthraquinones solutions in sulfuric acid ari...
Ab initio Hartree Fock calculations have been carried out on the complex L2Pt(\u3b72-O2) and its der...
RB3LYP calculations, on reaction of performic acid with cyclic allylic alcohols, demonstrate that t...
A theoretical study of propylene oxide acid-catalyzed hydrolysis was performed by investigation of t...
The oxygen atom transfer reaction from the Mimoun-type complex MoO(η2-O2)2OPH3 to ethylene C2H4 affo...
The oxygen insertion into C-H bonds (of methane, isobutane, and acetone) by dioxiranes (parent dioxi...