DFT/TDDFT Investigation on the Electronic Structure and Spectroscopic Properties of Cis-Dioxomolybdenum (VI) Complexes

In this contribution, two mononuclear molybdenum complexes with H2L tridentate (ONO) Schiff base ligand are characterized using computational techniques. Density functional theory (DFT) and its time extension (TD-DFT) calculations are performed to study the electronic structure in ground and excited...

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Autores principales: IMANE SEGHIR, NADIA NEBBACHE, YAZID MEFTAH, SALAH EDDINE HACHANI, SAMIRA MAOU
Formato: Artigo
Lenguaje:Inglês
Publicado: Slovenian Chemical Society 2019-09-01
Colección:Acta Chimica Slovenica
Materias:
Molybdenum complexes
Schiff base
electronic absorption spectra
DFT
TD-DFT
Acceso en línea:https://journals.matheo.si/index.php/ACSi/article/view/5044
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