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- W2010184648 abstract "Density functional theory (DFT) calculations are performed on a series of peripherally substituted free-base and fluorinated zinc phthalocyanines, namely F n Pc M (M = 2 H , Zn ; n = 16, 32, 48, 64). F 16 Pc M, F 32 Pc M, and F 48 Pc M all prefer a planar skeletal structure of the metallomacrocycle core. In the case of F 64 Pc , F 64 PcZn remains planar but F 64 PcH 2 is domed. The occurrence of a dome distortion appears to be related, at least in part, to the orientation of the isopropyl - C 3 F 7 substituents as well as to the intermolecular (packing) interactions. The trends in the calculated results of the Pc 2- – M 2+ binding energy, polarizabilities, and electron excitation energies in H 16 Pc M, F 16 Pc M, and F 64 Pc M are in agreement with the experimental observations, as are the geometrical features. It is further confirmed that the simpler F 32 Pc M or F 48 Pc M mimic the basic electronic properties of F 64 Pc M ." @default.
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- W2010184648 date "2008-08-01" @default.
- W2010184648 modified "2023-09-28" @default.
- W2010184648 title "STRUCTURE AND PROPERTIES OF PERFLUOROALKYLATED PHTHALOCYANINES: A THEORETICAL STUDY" @default.
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- W2010184648 doi "https://doi.org/10.1142/s0219633608003952" @default.
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