DFT and TDDFT exploration on the role of pyridyl ligands with copper toward bonding aspects and light harvesting.

Ahmed, Mukhtar; Gupta, Manoj Kumar; Ansari, Azaj

Ahmed, Mukhtar; Gupta, Manoj Kumar; Ansari, Azaj.

Afiliación

Ahmed M; Department of Chemistry, Central University of Haryana, Mahendergarh, Haryana, 123031, India.
Gupta MK; Department of Chemistry, Central University of Haryana, Mahendergarh, Haryana, 123031, India.
Ansari A; Department of Chemistry, Central University of Haryana, Mahendergarh, Haryana, 123031, India. ajaz.alam2@gmail.com.

J Mol Model ; 29(11): 358, 2023 Nov 03.

Article en En | MEDLINE | ID: mdl-37919553

Palabras clave

Copper complexes; DFT/TDDFT; Electronic structures; MEP map; NBO; Role of polypyridyl ligands

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Texto completo: 1 Base de datos: MEDLINE Idioma: En Revista: J Mol Model Asunto de la revista: BIOLOGIA MOLECULAR Año: 2023 Tipo del documento: Article

Texto completo

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PubMed Links

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Texto completo: 1 Base de datos: MEDLINE Idioma: En Revista: J Mol Model Asunto de la revista: BIOLOGIA MOLECULAR Año: 2023 Tipo del documento: Article