82135-50-0

Basic information

• Product Name: Fe(C₅(CH₃)5)2⁽¹⁺⁾*C₆Cl₂(CN)2(O)OH^(1-)=Fe(C₅(CH₃)5)2(C₆Cl₂(CN)2(O)OH)
• CAS NO: 82135-50-0
• Molecular Weight: 554.319
• Mol File: 82135-50-0.mol
• Article Data: 1

Chemical Properties

• CAS DataBase Reference: Fe(C₅(CH₃)5)2⁽¹⁺⁾*C₆Cl₂(CN)2(O)OH^(1-)=Fe(C₅(CH₃)5)2(C₆Cl₂(CN)2(O)OH)(CAS DataBase Reference)
• NIST Chemistry Reference: Fe(C₅(CH₃)5)2⁽¹⁺⁾*C₆Cl₂(CN)2(O)OH^(1-)=Fe(C₅(CH₃)5)2(C₆Cl₂(CN)2(O)OH)(82135-50-0)
• EPA Substance Registry System: Fe(C₅(CH₃)5)2⁽¹⁺⁾*C₆Cl₂(CN)2(O)OH^(1-)=Fe(C₅(CH₃)5)2(C₆Cl₂(CN)2(O)OH)(82135-50-0)

Safety Data

• Hazardous Substances Data: 82135-50-0(Hazardous Substances Data)

Upstream product

• 12126-50-0 bis(pentamethylcyclopentadienyl)iron(II) 
• 84-58-2 2,3-dicyano-5,6-dichloro-p-benzoquinone 

Relevant articles and documents

Characterization of the 1:1 Charge-Transfer Reaction between Decamethylferrocene and 2,3-Dichloro-5,6-dicyanoquinone (DDQ): Structure of the DDQH- Anion

The 1:1 charge-transfer reaction of decamethylferrocene (DMeFc) and 2,3-dichloro-5,6-dicyanoquinone (DDQ) results in a heterosoric stacked complex of +*>-> composition where the DDQH- anion has a structure intermediate between the quinoid and benzenoid states.The crystal structure of the 1:1 complex +*>-> has been determined by single-crystal X-ray diffraction.The material crystallizes in the orthorhombic space group, Pbna, with unit cell parameters a = 17.027 (3) Angstroem, b = 14.497 (4) Angstroem, c = 10.616 (1) Angstroem, V = 2620.4 (14) Angstroem3, Z = 4, ρ = 1.40 g cm-3.The data were collected on a four-circle Syntex P21 diffractometer, and the structure was solved by direct methods and refined with Fourier and full-matrix least-squares techniques.The final RF was 0.054 for 2409 independent reflections where F2obsd > ?F2calcd.The crystal structure consists of heterosoric stacks of alternating DMeFc+* and DDQH- ions along the c axis.Each ion has C2 symmetry, the DDQH- ion being disordered.The planar DDQH- anion and C5Me5 rings of the DMeFc+* ion are separated by 3.564 Angstroem.The angle between the C5 and DDQH- plane is 3.33 grad.The structure of the DDQH- ion is intermediate between the quinoid and benzenoid states with C=C bond distances of 1.368 (5) and 1.384 (4) Angstroem and C-C bond distances of 1.454 (3) and 1.445 (3) Angstroem.The C=O, C-Cl, and CN distances are 1.237 (3), 1.732 (2), and 1.101 (3) Angstroem, respectively.The DMeFc+* is ordered, and the C5Me5 rings are staggered by 26 grad with the methyl groups directed away from the Fe atom and out of the C5Me5 plane by 0.30-0.74 Angstroem.The average Fe-C, C-C, and C-Me bond distances are 2.096 (2), 1.422 (3), and 1.505 (3) Angstroem, respectively.The spin susceptibility at room temperature is 5.00 * 10-3 emu/mol or 3.5 μB for fully oriented samples (g1 of DMeFc+* parallel to the magnetic field).This is consistent with a S = 1/2 DMeFc+*, which possesses g = 1.92 and g = 4.002.The magnetic susceptibility fits the Brillouin function for all temperatures studied (>/- 1.80 K) and for magnetic fields up to 8 T.There is no evidence for exchange coupling among the DMeFc+* spins, in contrast to the behavior observed for (DMeFc+*)(TCNQ-*).Comparison of the magnetic properties of these two compounds demonstrates the important role of the presence of a spin on the acceptor molecule in mediating the exchange interaction between DMeFc+* units.