Can Small Polyaromatics Describe Their Larger Counterparts for Local Reactions? A Computational Study on the H-Abstraction Reaction by an H-Atom from Polyaromatics.

Yönder, Özlem; Schmitz, Gunnar; Hättig, Christof; Schmid, Rochus; Debiagi, Paulo; Hasse, Christian; Locaspi, Andrea; Faravelli, Tiziano

Yönder, Özlem; Schmitz, Gunnar; Hättig, Christof; Schmid, Rochus; Debiagi, Paulo; Hasse, Christian; Locaspi, Andrea; Faravelli, Tiziano.

Yönder Ö; Lehrstuhl für Theoretische Chemie, Ruhr-Universität Bochum, D-44780 Bochum, Germany.
Schmitz G; Computational Materials Chemistry Group, Ruhr-Universität Bochum, 44780 Bochum, Germany.
Hättig C; Lehrstuhl für Theoretische Chemie, Ruhr-Universität Bochum, D-44780 Bochum, Germany.
Schmid R; Computational Materials Chemistry Group, Ruhr-Universität Bochum, 44780 Bochum, Germany.
Debiagi P; Simulation of Reactive Thermo-Fluid Systems (STFS), TU Darmstadt, Otto-Berndt-Straße 2, 64827 Darmstadt, Germany.
Hasse C; Simulation of Reactive Thermo-Fluid Systems (STFS), TU Darmstadt, Otto-Berndt-Straße 2, 64827 Darmstadt, Germany.
Locaspi A; Department of Chemistry, Materials and Chemical Engineering "G. Natta", Politecnico di Milano, Piazza Leonardo da Vinci 32, 20133 Milano, Italy.
Faravelli T; Department of Chemistry, Materials and Chemical Engineering "G. Natta", Politecnico di Milano, Piazza Leonardo da Vinci 32, 20133 Milano, Italy.

J Phys Chem A ; 124(46): 9626-9637, 2020 Nov 19.

Article en En | MEDLINE | ID: mdl-33147026

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Texto completo: 1 Banco de datos: MEDLINE Tipo de estudio: Prognostic_studies / Qualitative_research Idioma: En Año: 2020 Tipo del documento: Article

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Texto completo: 1 Banco de datos: MEDLINE Tipo de estudio: Prognostic_studies / Qualitative_research Idioma: En Año: 2020 Tipo del documento: Article