Synthesis, crystal structure and DFT study of carbon­yl[3-(dibenzo[b,d]thio­phen-4-yl)-6-(pyridin-2-yl-κN)pyridazine-κN1]bis­(tri­methyl­phosphane)iron(0)

Futaki, R.; Chikaraishi Kasuga, N.; Hirotsu, M.

doi:10.1107/S2056989025010953

Acta Crystallographica Section E
Acta Crystallographica
Section E CRYSTALLOGRAPHIC COMMUNICATIONS

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Figure 3
Optimized structures of (a) 2, (b) [Fe(pypdz)(CO)(PMe₃)₂] (3), (c) [Fe(pypdz)(CO)(PH₃)₂] (4), and (d) [Fe(pypdz)(CO)₃] (5). (e) HOMO of 3 (isovalue = 0.03 Bohr^−3/2). Hydrogen atoms are omitted for clarity.

CRYSTALLOGRAPHIC
COMMUNICATIONS

ISSN: 2056-9890

Volume 82| Part 1| January 2026| Pages 61-66

https://doi.org/10.1107/S2056989025010953

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