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Akademický článek

Further Successes of the Meisenheimer Model

Autor: Jon Baker Baker, Max Muir

Publikováno v: Applied Sciences, Vol 2, Iss 2, Pp 443-452 (2012)

Our simple Meisenheimer model for predicting the principal site for nucleophilic substitution in aromatic perfluorocarbons is further tested on a series of recently published reactions in liquid ammonia primarily from Malykhin and coworkers. The mode

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The Meisenheimer model for predicting the principal site for nucleophilic substitution in aromatic perfluorocarbons — Generalization to include ring-nitrogen atoms and non-fluorine ring substituents

Autor: Max Muir, Jon Baker

Publikováno v: Canadian Journal of Chemistry. 88:588-597

Our recent simple model for predicting the principal site for nucleophilic substitution in aromatic perfluorocarbons (J. Fluorine Chem. 2005, 126, 727) is generalized to include both ring-nitrogen atoms and non-fluorine ring substituents. The model i

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::f119f39c3675a97f574cfd724dc0d85e
https://doi.org/10.1139/v10-047

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Preparation of Dialkylamino-Substituted Benzenes and Naphthalenes by Nucleophilic Replacement of Fluorine in the Corresponding Perfluoroaromatic Compounds

Autor: Gennady S. Borodkin, Valery A. Ozeryanskii, Anatoly V. Chernyshev, Max Muir, Vladimir I. Sorokin, Jon Baker

Publikováno v: Zeitschrift für Naturforschung B. 61:615-625

The reactions between hexafluorobenzene (HFB) and octafluoronaphthalene (OFN) with secondary aliphatic amines (pyrrolidine, dimethylamine and piperidine) and lithium amides (pyrrolidide, dimethylamide and piperidide) have been investigated both exper

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::93e78c253946610a468fb094241a5ee7
https://doi.org/10.1515/znb-2006-0519

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A simple calculational model for predicting the site for nucleophilic substitution in aromatic perfluorocarbons

Autor: Jon Baker, Max Muir

Publikováno v: Journal of Fluorine Chemistry. 126:727-738

We present a simple model for predicting the principal site for nucleophilic substitution in aromatic perfluorocarbons. Our model is based on the relative stabilities of the Meisenheimer complexes as calculated using density functional theory with a

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::4fec1abb441405b73bfb6af5b6f7399d
https://doi.org/10.1016/j.jfluchem.2005.02.018

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A density functional study of mono- and difluoropropenes

Autor: Jon Baker, Max Muir

Publikováno v: Journal of Fluorine Chemistry. 89:145-166

A number of physical and chemical properties of all possible mono- and selected difluoropropenes have been investigated using semiempirical, standard ab initio and density functional methods, with particular emphasis on hybrid HF-DFT functionals that

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::9a8ae042cc9ad0bf81fca4cf37653bb1
https://doi.org/10.1016/s0022-1139(98)00107-9

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A systematic density functional study of fluorination in methane, ethane and ethylene

Autor: Max Muir

Publikováno v: Molecular Physics. 89:211-237

The effect of fluorination on the physical and chemical properties of methane, ethane and ethylene has been investigated using semiempirical, standard ab initio and density functional methods, with particular emphasis on the adiabatic connection meth

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::c6cfcd98650942882840c4607b142302
https://doi.org/10.1080/002689796174092

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OH + H2 → H2O + H. The importance of ‘exact exchange’ in density functional theory

Autor: Max Muir, Peter R. Taylor, Jon Baker, Jan Andzelm

Publikováno v: Chemical Physics Letters. 237:53-60

The potential energy surface of the title reaction has been studied at HO … HH distances between 1.0 and 2.1 A along a Cs reaction path with a variety of density functionals, both local and nonlocal, and compared to potential energy curves ob

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::5a03a32de06c03fa0daf9f274aef8a2e
https://doi.org/10.1016/0009-2614(95)00299-j

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A study of some organic reactions using density functional theory

Autor: Jon Baker, Jan Andzelm, Max Muir

Publikováno v: The Journal of Chemical Physics. 102:2063-2079

Twelve organic reactions (six closed shell and six radical) were studied using semiempirical, traditional ab initio and density functional methodologies. Full geometry optimizations of all species, both minima and transition states, were performed, a

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::e2f70daccc98864926240a84fd8e2964
https://doi.org/10.1063/1.468728

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