Search results for "Function"

Reaction Mechanism of an Intramolecular Oxime Transfer Reaction: A Computational Study

2014

Density functional theory (PBE0/def2-TZVPP) calculations in conjunction with a polarizable continuum model were used to assess the mechanism of the intramolecular oxime transfer reaction that leads to the formation of isoxazolines. Different diastereomers of the intermediates as well as different oximes (formaldehyde and acetone oxime) were considered. The computed reaction profile predicts the water-addition and -expulsion steps as the highest barriers along the pathway, a conclusion that is in line with the experimental evidence obtained previously for these reactions.

DFT Theoretical Study on the Reaction Mechanism of the Nitrate Radical with Alkenes:  2-Butene, Isobutene, 2-Methyl-2-butene, and 2,3-Dimethyl-2-bute…

2000

A general mechanism for the reactions of the NO3 radical with 2-butene, isobutene, 2-methyl-2-butene, and 2,3-dimethyl-2-butene is proposed on the basis of density functional theory (DFT) calculati...

ChemInform Abstract: Thioetherification of Chloroheteroarenes: A Binuclear Catalyst Promotes Wide Scope and High Functional-Group Tolerance.

2015

The nucleophilic substitution of a variety of chloro- and bromohetarenes with arylthiols is optimized to use [PdCl(allyl)]2 in combination with a ferrocenyltetraphosphane as ligand.

Sexual Deviation and Paraphilias

2006

Theoretical Study of the 1,3-Dipolar Cycloaddition Reactions of Azomethine Ylides. A DFT Study of Reaction between Trifluoromethyl Thiomethyl Azometh…

1999

The molecular mechanism for the 1,3-dipolar cycloaddition of trifluoromethyl thiomethyl azomethine ylide with acronitrile has been characterized using density functional theory methods with the B3L...

Understanding the Influence of the Trifluoromethyl Group on the Selectivities of the [3+2] Cycloadditions of Thiocarbonyl S ‐methanides with α,β‐Unsa…

2020

ChemInform Abstract: Amphiphilic Dyes for Nonlinear Optics: Dependence of Second Harmonic Generation on Functional Group Substitution.

2010

Organoselenum chemistry I. Functional Group Transformations. Von A. Krief und L. Hevesi. Springer, Berlin 1988. XI, 221 S., geb. DM 186.00. – ISBN 3-…

1988

ChemInform Abstract: Heterocycles from α-Aminonitriles

2014

Owing to their various modes of reactivity, α-aminonitriles represent versatile building blocks for the construction of a wide range of nitrogen heterocycles. The present Concept article focuses on synthetic methodologies using their bifunctional nature which is the basis of their reactivity as α-amino carbanions and as iminium ions. Reactions exclusively taking place on either the amine or on the nitrile moiety will not be considered.

1976