Geometrical benchmarking and analysis of redox potentials of copper(I/II) guanidine-quinoline complexes: Comparison of semi-empirical tight-binding and DFT methods and the challenge of describing the entatic state (part III).

Raßpe-Lange, Lukas; Hoffmann, Alexander; Gertig, Christoph; Heck, Joshua; Leonhard, Kai; Herres-Pawlis, Sonja

Raßpe-Lange, Lukas; Hoffmann, Alexander; Gertig, Christoph; Heck, Joshua; Leonhard, Kai; Herres-Pawlis, Sonja.

Afiliação

Raßpe-Lange L; Institute of Technical Thermodynamics, RWTH Aachen University, Aachen, Germany.
Hoffmann A; Institute of Inorganic Chemistry, RWTH Aachen University, Aachen, Germany.
Gertig C; Institute of Technical Thermodynamics, RWTH Aachen University, Aachen, Germany.
Heck J; Pharmaplan AG, Basel, Switzerland.
Leonhard K; Institute of Inorganic Chemistry, RWTH Aachen University, Aachen, Germany.
Herres-Pawlis S; Institute of Technical Thermodynamics, RWTH Aachen University, Aachen, Germany.

J Comput Chem ; 44(3): 319-328, 2023 01 30.

Article em En | MEDLINE | ID: mdl-35640228

Assuntos

Cobre; Quinolinas; Cobre/química; Guanidina/química; Modelos Moleculares; Benchmarking; Transporte de Elétrons; Quinolinas/química

Palavras-chave

DFT; copper; guanidines; redox potentials; semi-empirical tight-binding

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Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Assunto principal: Quinolinas / Cobre Idioma: En Ano de publicação: 2023 Tipo de documento: Article

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Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Assunto principal: Quinolinas / Cobre Idioma: En Ano de publicação: 2023 Tipo de documento: Article