NDLI: Theoretical investigation of the molecular and electronic structures and excitation spectra of iron phthalocyanine and its derivatives, FePc and FePcLn (L = Py, CN−; n = 1, 2)

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Theoretical investigation of the molecular and electronic structures and excitation spectra of iron phthalocyanine and its derivatives, FePc and FePcL_n (L = Py, CN⁻; n = 1, 2)

Content Provider	Royal Society of Chemistry (RSC)
Author	Sumimoto, Michinori Kawashima, Yukio Fujimoto, Hitoshi Hori, Kenzi
Copyright Year	2009
Abstract	The effects of axial ligands on the ground-state geometries, electronic structures and the characteristic optical properties of iron phthalocyanine and its derivatives, FePc and FePcLn (L = pyridine (Py) and cyanide (CN−); n = 1, 2), were investigated using the density functional theory (DFT) method. The geometries of FePc with a triplet spin state and of FePc(Py), FePc(Py)2, FePc(CN−) and FePc(CN−)2 with singlet spin states were optimized under D4h, C2v, D2h, C4v, and D4h molecular symmetries, respectively. The highest occupied molecular orbitals (HOMOs) of FePc, FePc(Py), FePc(Py)2, and FePc(CN−) are π-type orbitals, which have no contribution from the pz atomic orbitals of all nitrogen atoms, whereas the HOMO of FePc(CN−)2 is the 7eg orbital, which has contributions from the dxz and the dyz orbitals of the Fe atom mixing with the π-orbitals of the axial CN− ligands. The time-dependent (TD) DFT method gives many optically allowed excitations for FePc, FePc(Py), FePc(Py)2, FePc(CN−), and FePc(CN−)2 in the UV-VIS region. Our calculated bands corresponded well with the experimental results. In FePc(Py)2, the metal–ligand charge transfer (MLCT) transitions from the metal d to the axial-ligand π-type orbitals contributed to the B band region. In FePc(CN−)2, the MLCT transitions from the metal d to the Pc-ring π-type orbitals contributed mainly to the first B band region, but those from the metal d to the axial-ligand π*-type orbitals did not appear in the energy regions of the Q and B bands. Thus, the axial ligands caused a spectral change in FePc through orbital mixing.
Starting Page	5737
Ending Page	5746
Page Count	10
File Format	HTM / HTML PDF
ISSN	14779226
Volume Number	0
Issue Number	29
Journal	Dalton Transactions
DOI	10.1039/b823309h
Language	English
Publisher	Royal Society of Chemistry
Access Restriction	Open
Subject Keyword	Phthalocyanine Pyridine Cyanide Density functional theory Nitrogen
Content Type	Text
Resource Type	Article
Subject	Inorganic Chemistry

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