Electronic transitions in layered hydroxides: Consequences of trigonal distortion of octahedral symmetry

K Jayanthi; Kashifa Fazl-Ur-Rahman; P Vishnu Kamath; Ganga Periyasamy

doi:10.1016/j.saa.2020.118192

Electronic transitions in layered hydroxides: Consequences of trigonal distortion of octahedral symmetry

Spectrochim Acta A Mol Biomol Spectrosc. 2020 Jun 5:233:118192. doi: 10.1016/j.saa.2020.118192. Epub 2020 Feb 24.

Authors

K Jayanthi¹, Kashifa Fazl-Ur-Rahman¹, P Vishnu Kamath¹, Ganga Periyasamy²

Affiliations

¹ Department of Chemistry, Bangalore University, Bangalore 560 056, Karnataka, India.
² Department of Chemistry, Bangalore University, Bangalore 560 056, Karnataka, India. Electronic address: ganga.periyasamy@gmail.com.

PMID: 32143171
DOI: 10.1016/j.saa.2020.118192

Abstract

This work describes the assignment of the electronic spectra of metal ions in D_3d coordination symmetry. Layered hydroxides are a class of materials that host transition metal ions such as Ni²⁺, Co²⁺, and Cr³⁺ in D_3d coordination symmetry. The electronic spectra of these ions in the layered hydroxides exhibit significant fine structure which is assigned to transitions arising from D_3d coordination symmetry. Towards this end, the correlation diagrams- complete or partial, and the resultant Tanabe-Sugano like diagrams for D_3d symmetry are obtained from first principles and supported by DFT based computations. The approach engendered here helps in better understanding of the electronic transitions arising due to lower symmetry.

Keywords: Correlation diagram; DFT; Octahedral symmetry; Tanabe-Sugano like diagram; Trigonal distortion.