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Belter R.K.,Y Not Chemical Consulting | Fronczek F.R.,Louisiana State University
Acta Crystallographica Section E: Structure Reports Online | Year: 2013

In the asymmetric unit of the title hydrated salt, 2C6H 6N3 +·SO4 2-·2H2O, there are two independent sulfate ions, one lying on a twofold axis, and the other in a general position. There are three independent benzotriazolium cations and three independent water molecules. The sulfate ion in a general position forms hydrogen-bonded chains of stoichiometry SO4 2-·3H2O in the b-axis direction. The sulfate on the twofold axis is unhydrated and accepts hydrogen bonds from four surrounding benzotriazoles. The benzotriazolium cations form two types of stacks along b. One stack contains only one type of independent cation, related by inversion centers. The other stack contains two alternating independent cations and no symmetry. The two types of stacks have orientations which are rotated by about 79° in the ac plane. 12 symmetrically distinct hydrogen bonds of type N-H⋯O(sulfate), N-H⋯O(water), O-H⋯O(sulfate) and O-H⋯O(water), with donor-acceptor distances in the range 2.5490 (13)-2.7871 (12) Å, form a three-dimensional array.


Belter R.K.,Y Not Chemical Consulting | McFerrin C.A.,Louisiana State University
Journal of Fluorine Chemistry | Year: 2012

At temperatures around 400 °C, nitrogen trifluoride (NF 3) readily reacts with alkanes and benzene as well as ethers to produce stable N,N-difluoroamines. Difluoroamination of benzylic substrates results in initial N,N-difluoroamines that undergo eliminations or rearrangements. Toluene and ethylbenzene produce benzonitrile. Cumene produces α-methylstyrene. Diphenylmethane produces benzanilide. Little or no direct fluorination or radical dimerization is observed. This study uses ab initio calculations to help understand the reasons for such diverse reaction pathways. © 2011 Elsevier B.V. All rights reserved.


Belter R.K.,Y Not Chemical Consulting | McFerrin C.A.,Louisiana State University
Journal of Fluorine Chemistry | Year: 2010

The mechanism of the formation of p-rosolic acid from trifluoromethoxybenzene under HF/Lewis acid conditions was studied using ab initio methods. A series of cationic intermediates is initiated by the expulsion of a fluorine atom of trifluoromethoxybenzene with anomeric assistance of the trifluoromethoxy oxygen. The resulting difluorocarbonium ion is attacked by a second trifluoromethoxybenzene to generate the first carbon-carbon bond on what will be the central carbon of p-rosolic acid. Elimination of phenol results in the formation of cationic intermediate 4 which is susceptible to carbon-alkylation by the same phenol to form the second carbon-carbon bond. Attack on subsequent difluorocarbonium ions by trifluoromethoxybenzene strips trifluoromethyl groups from the downstream intermediates, eventually leading to p-rosolic acid, and continues the generation of 4, each of which initiate a fresh mechanistic series toward another p-rosolic acid molecule. © 2010 Elsevier B.V. All rights reserved.


Belter R.K.,Y Not Chemical Consulting
Journal of Fluorine Chemistry | Year: 2012

Whereas most N,N-difluoroaminoalkanes exhibit a single 19F resonance at about +50 ppm, the tri-component mixtures of both N,N-difluoroaminopentanes and N,N-difluoroaminohexanes exhibited a more complex pattern. The individual 1-N,N-difluoroamino-, 2-N,N-difluoroamino- and 3-N,N-difluoroaminopentanes have been synthesized and their separated resonances are reported. © 2012 Elsevier B.V.


Belter R.K.,Y Not Chemical Consulting
Journal of Fluorine Chemistry | Year: 2015

A survey of the reaction of nitrogen trifluoride (NF3) with various organometallic reagents finds that organomagnesium (Grignard) reagents are the most useful for producing N,N-difluoroaminoalkanes. Alkyl-alkyl coupling is a persistant side reaction. Organolithiums are marginally effective. Organocopper, organozinc reagents undergo primarily alkyl-alkyl coupling catalyzed by the presence of NF3. Organocalcium and organoaluminum reagents are unreactive. © 2015 Elsevier B.V. All rights reserved.


Belter R.K.,Y Not Chemical Consulting
Journal of Fluorine Chemistry | Year: 2011

At temperatures around 400 °C, nitrogen trifluoride (NF3) readily reacts with alkanes and benzene as well as ethers. In all cases, products were N,N-difluoroamines. This is in contrast to difluoroamination of benzylic substrates where the initial N,N-difluoroamines underwent eliminations or rearrangements and were not isolated. Cyclic and acyclic alkanes generated N,N-difluoroaminoalkanes. Benzene substituted on the ring to form N,N-difluoroaniline. Ethers reacted to generate α-N,N-difluoroamino ethers. Little direct fluorination was observed. © 2011 Published by Elsevier B.V. All rights reserved.


Belter R.K.,Y Not Chemical Consulting
Journal of Fluorine Chemistry | Year: 2011

At temperatures around 400°C, nitrogen trifluoride (NF3) readily reacts with benzylic substrates. Products vary with the substrate, but are all the result of difluoroamination at the benzylic position. Toluene and ethylbenzene produce benzonitrile. Cumene produces α-methylstyrene. Diphenylmethane produces benzanilide. Little or no direct fluorination or radical dimerization is observed. © 2011 Elsevier B.V. All rights reserved.


Belter R.K.,Y Not Chemical Consulting
Journal of Fluorine Chemistry | Year: 2010

The trifluoromethyl functionality of trifluoromethoxybenzenes (trifluoromethyl phenyl ethers) becomes labile under HF/Lewis acid conditions. Substrates with an unsubstituted para-position shed their -CF3 groups while performing a Friedel-Crafts reaction upon another substrate molecule's trifluoromethoxy group to generate p-rosolic acids. Substrates that had blocking groups at the para-positions reacted ortho. The electron donating substituents methoxy and phenoxy interfered with the formation of rosolic acids. © 2010 Elsevier B.V. All rights reserved.

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