Identifying and quantifying the individual factors affecting the temperature and properties of the spin crossover in transition metal complexes is a challenging task,because many variables are involved.While the most ...Identifying and quantifying the individual factors affecting the temperature and properties of the spin crossover in transition metal complexes is a challenging task,because many variables are involved.While the most decisive factor is the crystal field imparted by ligands around the active metal center,some less common actors are intramolecular steric repulsions or non-covalent interactions.展开更多
基金the Generalitat de Catalunya for the prize ICREA Academia 2008 and 2013,and acknowledge the ERC for the Starting Grant StG-2010-258060(GA)MINECO for grants MAT2014-53961-R(OR),MAT2015-70868-ERC(OR),CTQ2012-32247(GA)and CTQ2015-68370-P(GA,CBM,RD)+2 种基金LabEx-Chemistry of Complex Systems for the post-doctoral grant ANR-10LABX-0026CSC(SV)the regional High-Performance Computing(HPC)center in Strasbourg for computational resources(SV)and the Avempace II Erasmus Mundus Action 2program for a PhD scholarship(MD).the Advanced Light Source,which is a DOE Office of Science User Facility under contract no.DE-AC02-05CH11231.
文摘Identifying and quantifying the individual factors affecting the temperature and properties of the spin crossover in transition metal complexes is a challenging task,because many variables are involved.While the most decisive factor is the crystal field imparted by ligands around the active metal center,some less common actors are intramolecular steric repulsions or non-covalent interactions.
