Intermediates in nucleophilic aromatic substitution. VIII. Temperature-jump and equilibrium study of the spiro Meisenheimer complex of N-2-hydroxyethyl-N-methyl-2,4-dinitroaniline

The Journal of Organic Chemistry ◽

10.1021/jo00943a020 ◽

1973 ◽

Vol 38 (3) ◽

pp. 500-507 ◽

Author(s):

Claude F. Bernasconi ◽

Rita H. DeRossi

Keyword(s):

Temperature Jump ◽

Nucleophilic Aromatic Substitution ◽

Aromatic Substitution ◽

Equilibrium Study

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ChemInform Abstract: INTERMEDIATES IN NUCLEOPHILIC AROMATIC SUBSTITUTION PART 11, SPIRO MEISENHEIMER COMPLEX OF N,N′-DIMETHYL-N-PICRYLETHYLENEDIAMINE, PARTIALLY RATE-LIMITING PROTON TRANSFER OF COMPLEX FORMATION, A TEMPERATURE-JUMP STUDY

Chemischer Informationsdienst ◽

10.1002/chin.197417108 ◽

1974 ◽

Vol 5 (17) ◽

pp. no-no

Author(s):

CLAUDE F. BERNASCONI ◽

CONSTANTIN L. GEHRIGER

Keyword(s):

Complex Formation ◽

Proton Transfer ◽

Temperature Jump ◽

Nucleophilic Aromatic Substitution ◽

Aromatic Substitution ◽

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Intermediates in nucleophilic aromatic substitution. I. Temperature jump study of the decomposition of 1,1-dimethoxy- 2,4-dinitrocyclohexadienate in methanol

Journal of the American Chemical Society ◽

10.1021/ja01020a036 ◽

1968 ◽

Vol 90 (18) ◽

pp. 4982-4988 ◽

Author(s):

Claude F. Bernasconi

Keyword(s):

Temperature Jump ◽

Nucleophilic Aromatic Substitution ◽

Aromatic Substitution

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Intermediates in nucleophilic aromatic substitution. II. Temperature-jump study of the interaction of 1,3,5-trinitrobenzene with aliphatic amines in 10% dioxane-90% water. Concurrent nucleophilic attack on the aromatic carbon and on the nitro group

Journal of the American Chemical Society ◽

10.1021/ja00704a021 ◽

1970 ◽

Vol 92 (1) ◽

pp. 129-137 ◽

Author(s):

Claude F. Bernasconi

Keyword(s):

Nitro Group ◽

Temperature Jump ◽

Aliphatic Amines ◽

Nucleophilic Aromatic Substitution ◽

Nucleophilic Attack ◽

Aromatic Substitution ◽

Aromatic Carbon

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Intermediates in nucleophilic aromatic substitution. VII. Stopped-flow temperature-jump study of the transient 1,3-methoxide ion adduct of 2,4,6-trinitroanisole in methanol

Journal of the American Chemical Society ◽

10.1021/ja00754a047 ◽

1971 ◽

Vol 93 (25) ◽

pp. 6975-6977 ◽

Author(s):

Claude F. Bernasconi

Keyword(s):

Temperature Jump ◽

Nucleophilic Aromatic Substitution ◽

Stopped Flow ◽

Aromatic Substitution ◽

Flow Temperature ◽

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Intermediates in nucleophilic aromatic substitution. XII. Kinetic and equilibrium study of the spiro Meisenheimer complex of 1(.beta.-hydroxyethoxy)-2,4-dinitrobenzene

The Journal of Organic Chemistry ◽

10.1021/jo00922a008 ◽

1974 ◽

Vol 39 (8) ◽

pp. 1054-1058 ◽

Author(s):

Claude F. Bernasconi ◽

Heide S. Cross

Keyword(s):

Nucleophilic Aromatic Substitution ◽

Aromatic Substitution ◽

Equilibrium Study

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Intermediates in nucleophilic aromatic substitution. 18. The elusive 1,1-Meisenheimer complex from 2,4,6-trinitroanisole and aryloxide ions. A stopped-flow temperature-jump study

Journal of the American Chemical Society ◽

10.1021/ja00485a043 ◽

1978 ◽

Vol 100 (17) ◽

pp. 5530-5533 ◽

Author(s):

Claude F. Bernasconi ◽

Morris C. Muller

Keyword(s):

Temperature Jump ◽

Nucleophilic Aromatic Substitution ◽

Stopped Flow ◽

Aromatic Substitution ◽

Flow Temperature

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ChemInform Abstract: INTERMEDIATES IN NUCLEOPHILIC AROMATIC SUBSTITUTION. 18. THE ELUSIVE 1,1-MEISENHEIMER COMPLEX FROM 2,4,6-TRINITROANISOLE AND ARYLOXIDE IONS. A STOPPED-FLOW TEMPERATURE-JUMP STUDY

Chemischer Informationsdienst ◽

10.1002/chin.197848085 ◽

1978 ◽

Vol 9 (48) ◽

Author(s):

C. F. BERNASCONI ◽

M. C. MULLER

Keyword(s):

Temperature Jump ◽

Nucleophilic Aromatic Substitution ◽

Stopped Flow ◽

Aromatic Substitution ◽

Flow Temperature

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ChemInform Abstract: INTERMEDIATES IN NUCLEOPHILIC AROMATIC SUBSTITUTION PART 12, KINETIK AND EQUILIBRIUM STUDY OF THE SPIRO MEISENHEIMER, COMPLEX OF 1-(BETA-HYDROXYETHOXY)-2,4-DINITROBENZENE

Chemischer Informationsdienst ◽

10.1002/chin.197436250 ◽

1974 ◽

Vol 5 (36) ◽

Author(s):

C. F. BERNASCONI ◽

H. S. CROSS

Keyword(s):

Nucleophilic Aromatic Substitution ◽

Aromatic Substitution ◽

Equilibrium Study

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Intermediates in nucleophilic aromatic substitution. XI. Spiro Meisenheimer complex of N, N'-dimethyl-N-picrylethylenediamine. Partially rate-limiting proton transfer of complex formation. Temperature-jump study

Journal of the American Chemical Society ◽

10.1021/ja00811a025 ◽

1974 ◽

Vol 96 (4) ◽

pp. 1092-1099 ◽

Author(s):

Claude F. Bernasconi ◽

Cvonstantin L. Gehriger

Keyword(s):

Complex Formation ◽

Proton Transfer ◽

Temperature Jump ◽

Nucleophilic Aromatic Substitution ◽

Formation Temperature ◽

Aromatic Substitution ◽

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Machine learning meets mechanistic modelling for accurate prediction of experimental activation energies

Chemical Science ◽

10.1039/d0sc04896h ◽

2021 ◽

Author(s):

Kjell Jorner ◽

Tore Brinck ◽

Per-Ola Norrby ◽

David Buttar

Keyword(s):

Machine Learning ◽

Activation Energies ◽

Accurate Prediction ◽

Nucleophilic Aromatic Substitution ◽

Aromatic Substitution ◽

Mechanistic Modelling

Hybrid reactivity models, combining mechanistic calculations and machine learning with descriptors, are used to predict barriers for nucleophilic aromatic substitution.

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