 |
Journal articles
Assessment of the ground spin state of iron(I) complexes : insights from DFT predictive models
Abstract : An efficient DFT benchmarking method is described for the assessment of the ground spin state of various iron(I) organometallic complexes. Factors determining the spin multiplicity are discussed. A focus is put on the analysis of the electronic structure of bis-ligated X$-$[Fe$^I$]$-$X species.
Cited literature [9 references]
https://hal-cea.archives-ouvertes.fr/cea-01725248
Contributor : Serge Palacin <>
Submitted on : Wednesday, March 7, 2018 - 11:41:01 AM
Last modification on : Thursday, July 1, 2021 - 4:45:12 PM
Long-term archiving on: : Friday, June 8, 2018 - 12:55:52 PM
Contributor : Serge Palacin <>
Submitted on : Wednesday, March 7, 2018 - 11:41:01 AM
Last modification on : Thursday, July 1, 2021 - 4:45:12 PM
Long-term archiving on: : Friday, June 8, 2018 - 12:55:52 PM
File
Lefevre_NJC2018_V0.pdf
Files produced by the author(s)