Abstract
Density functional theory has been used to study the geometries, properties and reactivity of the iron(II)–carbene complexes Cp(CO)(L)Fe CHR, L = CO, PMe 3, R = Me, OMe, ph, CO 2Me. Calculation results confirm that the iron–carbene complexes have two types of geometries: the Fe–C(carbene) bonds of the iron–carbene complexes A, D, E, and H (R = Me, CO 2Me) show a strong double-bonded character, and thus the Fe–C(carbene) bonds of the complexes B, C, F, and G (R = OMe, ph) show a strong single-bonded character. The Fe–C(carbene) bonds, and the iron and carbon atoms of Fe–C(carbene) bonds are the reactive center for the iron–carbene complexes. The geometry, electronic structure, and frontier orbitals (HOMO and LUMO) are discussed in detail.
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
