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- W2182157114 abstract "The structural and spectral properties of the previ ously synthesized and structurally characterized c ompounds: 5methyl-5-(4-methylphenyl)dipyrromethane ( 1), 5-methyl-5-(4-methoxyphenyl)dipyrromethane ( 2) and 5-methyl-5-(4chlorophenyl)dipyrromethane () are here theoretically examined by density functi onal theory (DFT) at B3LYP level. The geometries of isolated molecules were op timized using 6-31G + (d, p) basis set to calculate structural and spectral parameters (IR, 1 H NMR, 13 C NMR) of the listed compounds (1) - (3). The calculated parameters are in good agreement with experimental data. The energies of frontier orbitals (HOMO-LUMO) have also been calculated. The nature of substituents at meso- pos ition alters the energy gaps of frontier orbitals." @default.
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- W2182157114 date "2014-01-01" @default.
- W2182157114 modified "2023-09-24" @default.
- W2182157114 title "Comparison between experimental studies and DFT computed structural and spectral parameters of some dipyrromethanes" @default.
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