Title:	Non-innocence determination of metal corroles from multiconfigurational calculations
DNr:	NAISS 2025/23-490
Project Type:	NAISS Small Storage
Principal Investigator:	Meiyuan Guo <meiyuan.guo@kemi.uu.se>
Affiliation:	Uppsala universitet
Duration:	2025-10-01 – 2026-09-01
Classification:	10407
Keywords:

Abstract

This is a continuation project for investigating the electronic structure of iron corrole complexes. We are going to measure more experimental data, e.g., we have obtained one-week beamtime to measure 2p3d resonant inelastic x-ray scattering (RIXS) at MAX IV in December, later I am also going to apply for time-resolved measurement X-ray spectroscopy at European X-ray free electron laser (XFEL) facility at Hamberg. The purpose is to fully understand the origin of the ligand non-innocence, and how they affect the axial ligand photolysis process. The experiment data will be interpreted through multiconfigurational calculations of these x-ray spectroscopes. The project involves performing storage intensive computational chemistry research, and includes storage of a large set of files associated with on-going computational projects and also past project data.