Fig 1.
(A) Chalcone. (B) Ferrocenyl chalcone.
Scheme 1.
The formation of ferrocenyl chalcones of Fc1 and Fc2.
Fig 2.
A schematic diagram of the DSSC structure.
Fig 3.
The molecular structure of Fc1 and Fc2.
(A) ORTEP diagrams showing 50% displacement ellipsoids (B) Optimized structures using DFT/B3LYP/6-311G++(d,p) basis set level.
Table 1.
Selected experimental and calculated bond lengths and angles.
Fig 4.
The angle between substituted Cp ring plane and phenyl ring plane.
(A) Fc1 (B) Fc2.
Fig 5.
(A) Full view within a unit cell. (B) A partial view along the a-axis of the crystal packing. The C—H···F hydrogen bonds are shown as cyan dashed lines.
Table 2.
Hydrogen Bond interactions of the compounds.
Fig 6.
(A) A view of a centrosymmetric dimer with weak intermolecular C19—H19A⋯F1 and C4—H4A⋯F1 interactions shown as blue dotted lines (B) A full view of crystal packing within a unit cell (C) A partial parts of C20—H20C⋯O1 interactions (D) The head-to-tail arrangement of C20—H20A⋯Cg1.
Table 3.
Assignment of IR.
Fig 7.
The orbital distribution and energy (in eV) of HOMO and LUMO for Fc1 and Fc2 computed at the B3LYP/6-311G++(d,p) level in gas phase.
Fig 8.
UV-Vis spectra of Fc1 and Fc2.
(A) The experimental UV-Vis spectra recorded in acetonitrile. (B) The theoretical UV-Vis spectra using B3LYP/6-311G++(d,p).
Fig 9.
(A) From the top view (B) From the side view.
Fig 10.
The representation Mulliken population analysis for partial charges of atoms in Fc1 and Fc2.
Table 4.
Mulliken’s atomic charges of Fc1 and Fc2 performed at B3LYP methods with 6–311++G(d,p).
Fig 11.
Dipole moment vector for Fc1 and Fc2 at B3LYP/6-311G++(d,p) level of theory.
Table 5.
The calculated dipole moments (Debye) for all compounds at B3LYP/6-311G++(d,p) level of theory.
Fig 12.
J-V curves for DSSCs based on Fc1 and Fc2 sensitized photoelectrodes and N719 sensitize photoelectrodes under irradiance.
Table 6.
Summary of the photovoltaic parameters of the DSSC devices.
Fig 13.
Electrochemical impedance spectra of (A) Nyquist plots (B) Bode-phase plots in DSSCs measured with a 10 mV AC signal under dark conditions.