Search Results - "Rastelli, Augusto"

Concerted vs Stepwise Mechanism in 1,3-Dipolar Cycloaddition of Nitrone to Ethene, Cyclobutadiene, and Benzocyclobutadiene. A Computational Study by Di Valentin, Cristiana, Freccero, Mauro, Gandolfi, Remo, Rastelli, Augusto

“…The problem of competition between concerted and stepwise diradical mechanisms in 1,3-dipolar cycloadditions was addressed by studying the reaction between…”
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Novel Pathways for Oxygen Insertion into Unactivated C−H Bonds by Dioxiranes. Transition Structures for Stepwise Routes via Radical Pairs and Comparison with the Concerted Pathway by Freccero, Mauro, Gandolfi, Remo, Sarzi-Amadè, Mirko, Rastelli, Augusto

“…The oxygen insertion into C−H bonds (of methane, isobutane, and acetone) by dioxiranes (parent dioxirane and dimethyldioxirane) to give alcohols was studied…”
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Peroxy Acid Epoxidation of Acyclic Allylic Alcohols. Competition between s-trans and s-cis Peroxy Acid Conformers by Freccero, Mauro, Gandolfi, Remo, Sarzi-Amadè, Mirko, Rastelli, Augusto

“…RB3LYP calculations, reported here, indicate that peroxy acid s-cis conformer is more stable than its s-trans counterpart, in agreement with experimental data…”
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New Paradigms for the Peroxy Acid Epoxidation of CC Double Bonds:  The Role of the Peroxy Acid s-Trans Conformer and of the 1,2-H Transfer in the Epoxidation of Cyclic Allylic Alcohols by Freccero, Mauro, Gandolfi, Remo, Sarzi-Amadè, Mirko, Rastelli, Augusto

“…RB3LYP calculations, on reaction of performic acid with cyclic allylic alcohols, demonstrate that the less stable s-trans conformer of peroxy acids can be…”
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Ab Initio Study of the Regiochemistry of 1,3-Dipolar Cycloadditions. Reactions of Diazomethane and Formonitrile Oxide with Ethene, Propene, Acrylonitrile, and Methyl Vinyl Ether by Rastelli, Augusto, Gandolfi, Remo, Sarzi Amadè, Mirko

“…Structures and energetics of reactants and transition structures of the cycloadditions of diazomethane (DZM) and formonitrile oxide (FNO) with ethene (ET),…”
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Planar Transition Structures in the Epoxidation of Alkenes. A DFT Study on the Reaction of Peroxyformic Acid with Norbornene Derivatives by Freccero, Mauro, Gandolfi, Remo, Sarzi-Amadè, Mirko, Rastelli, Augusto

“…We studied, with the RB3LYP/6-311+G(d,p) method, the mechanism of peroxyformic acid epoxidation of norbornene, norbornadiene, tetramethylethene, and anti- and…”
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Epoxidation of Acyclic Chiral Allylic Alcohols with Peroxy Acids:  Spiro or Planar Butterfly Transition Structures? A Computational DFT Answer by Freccero, Mauro, Gandolfi, Remo, Sarzi-Amadè, Mirko, Rastelli, Augusto

“…The mechanism of the epoxidation of two chiral allylic alcohols, i.e., 3-methyl-3-buten-2-ol and (Z)-3-penten-2-ol, with peroxyformic acid has been…”
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Modeling the 1,3-Dipolar Cycloaddition of Nitrones to Vinylboranes in Competition with Boration, Cyclization, and Oxidation Reactions by Rastelli, Augusto, Gandolfi, Remo, Sarzi-Amadé, Mirko, Carboni, Bertrand

“…Structures and energetics of reactants, reactant complexes, concerted transition structures, and products of the cycloaddition of the prototypical nitrone with…”
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Facial Selectivity in Epoxidation of 2-Cyclohexen-1-ol with Peroxy Acids. A Computational DFT Study by Freccero, Mauro, Gandolfi, Remo, Sarzi-Amadè, Mirko, Rastelli, Augusto

“…We addressed the mechanism of epoxidation of 2-cyclohexen-1-ol by locating all the transition structures (TSs) for the reaction of peroxyformic acid (PFA) with…”
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Competition between Peroxy Acid Oxygens as Hydrogen Bond Acceptors in B3LYP Transition Structures for Epoxidations of Allylic Alcohols with Peroxyformic Acid by Freccero, Mauro, Gandolfi, Remo, Sarzi-Amadè, Mirko, Rastelli, Augusto

“…The transition structures (TSs) for the epoxidation of 2-propen-1-ol and 2-cyclobuten-1-ol with peroxyformic acid have been located with the B3LYP method using…”
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Transition structures for the stepwise insertion of oxygen into alkane tertiary CH bonds by dimethyldioxirane by Freccero, Mauro, Gandolfi, Remo, Sarzi-Amadè, Mirko, Rastelli, Augusto

“…Oxygen insertion into the isobutane CH bond by dimethyldioxirane 1 was computationally studied at the R(U)B3LYP level to address the mechanistic…”
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Transition structures for one step nonconcerted oxygen insertion mechanism of oxidation of alkanes with trifluoroperoxyacetic acid by Freccero, Mauro, Gandolfi, Remo, Sarzi-Amadè, Mirko, Rastelli, Augusto

“…High level calculations (UB3LYP/6-31G ∗) on the oxygen insertion by trifluoroperoxyacetic acid (TFPA) into methane and isobutane C–H bonds strongly supports…”
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Hydrogen bonding effects in the epoxidation of propenol with dioxiranes. A DFT computational study by Freccero, Mauro, Gandolfi, Remo, Sarzi-Amadè, Mirko, Rastelli, Augusto

“…Potential energy surfaces for the epoxidations of 2-propen-1-ol with dioxirane (DHD) and dimethyldioxirane (DMD) were investigated at the B3LYP/6-31G ∗ level…”
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DFT computational study of the epoxidation of olefins with dioxiranes by Freccero, Mauro, Gandolfi, Remo, Sarzi-Amadè, Mirko, Rastelli, Augusto

“…Transition structures (TSs) of the reactions of dioxirane and dimethyldioxirane with ethylene, propene, cis-2-butene and trans-2-butene were located with the…”
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2,3-Dioxabicyclo[2.2.2]oct-5-ene: a pyramidalized olefin whose facial selectivity does not parallel its pyramidalization by Gandolfi, Remo, Tonoletti, Gisa, Rastelli, Augusto, Bagatti, Marisa

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Ab Initio Study of Concerted Cycloadditions of Allene, Monofluoroallene, and 1,1-Difluoroallene with Diazomethane, Formonitrile Oxide, Cyclopentadiene, and Furan by Rastelli, Augusto, Bagatti, Marisa, Gandolfi, Remo

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How important are secondary orbital interactions in favoring the endo mode in 1,3-dipolar cycloadditions of nitrones? by Burdisso, Marina, Gandolfi, Remo, Grunanger, Paolo, Rastelli, Augusto

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Facial selectivity in the reactions of 1,3-dipoles with cis- and trans-3,4-dimethyl-1-methoxycarbonyl cyclobutenes by Cinquini, Enrico, Freccero, Mauro, Gandolfi, Remo, Sarzi Amade', Mirko, Rastelli, Augusto

“…Face selectivity of the regiospecific reactions of 1,3-dipoles [diazomethane ( 5), 3,4-dihydroisoquinoline-N-oxide ( 6) and nitrile oxides ( 7)] with…”
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π-Facial diastereoselectivity in electrophilic additions and 1,3-dipolar cycloadditions to bicyclo[2.2.2]oct-2-enes 5,6-cis,exo-disubstituted with electron withdrawing groups by Gandolfi, Remo, Amade, Mirko Sarzi, Rastelli, Augusto, Baagatti, Maris

“…The high syn selectivity (e.g., synlanti ⩾ 83:17) observed in epoxidation of the torsionally and sterically unbiased…”
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Enhancement in facial selectivity of a plane nonsymmetric double bond induced by a conjugating methoxycarbonyl group by Gandolfi, Remo, Amade, Mirko Sarzi, Rastelli, Augusto, Bagatti, Marisa, Montanari, Dino

“…Introduction of a methoxycarbonyl group on the plane nonsymmetric double bond of 2,3-dioxa and 2,3-oxaza bicyclo[2.2.2]oct-5-enes brought about a clear-cut…”
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