A Theoretical Study of the Occupied and Unoccupied Electronic Structure of High- and Intermediate-Spin Transition Metal Phthalocyaninato (Pc) Complexes: VPc, CrPc, MnPc, and FePc

A Theoretical Study of the Occupied and Unoccupied Electronic Structure of High- and Intermediate-Spin Transition Metal Phthalocyaninato (Pc) Complexes: VPc, CrPc, MnPc, and FePc

The structural, electronic, and spectroscopic properties of high- and intermediate-spin transition metal phthalocyaninato complexes (MPc; M = V, Cr, Mn and Fe) have been theoretically investigated to look into the origin, symmetry and strength of the M–Pc bonding. DFT calculations coupled to the Zie...

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Bibliographic Details
Main Authors: Silvia Carlotto, Mauro Sambi, Francesco Sedona, Andrea Vittadini, Maurizio Casarin
Format: Article
Language:English
Published: MDPI AG 2020-12-01
Series:Nanomaterials
Subjects:
transition metal phthalocyaninato complexes
X-ray absorption spectroscopy (XAS)
Density Functional Theory (DFT)
Restricted Open-Shell Configuration Interaction Singles (ROCIS)
Online Access:https://www.mdpi.com/2079-4991/11/1/54

Internet

https://www.mdpi.com/2079-4991/11/1/54

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