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• W2000767570 abstract "Electronic absorption spectra and intermolecular interactions of complexes formed between meso-tetrakis (1-methylpyridinium-4-yl) porphine (TMPyP) and borates (tetraphenylborate (TPB) anion or fluorinated derivatives of TPB (TFPB, TFMPB)), namely TMPyP–TPB, TMPyP–TFPB and TMPyP–TFMPB, are investigated by density functional theory (DFT) and time-dependent DFT (TDDFT). It is revealed that the frontier molecular orbitals and electronic transitions for TMPyP have varied when TMPyP is incorporated with borates. TDDFT calculated Q (0, 0) and B (0, 0) bands of TMPyP exhibit a large bathochromic shift when TMPyP turns from its monomeric to complexed forms, and the obtained absorption maxima are in good agreement with the experimental data. The extension of Cα–Cm bonds for TMPyP in complexes leads to the weakened asymmetric Cα–Cm stretching vibration, and then moves Qx (0, 1) transition to longer wavelengths. The flattening of TMPyP in complexes is suggested to be the main structural origin of the red-shift event. The calculated interaction energies between TMPyP and borates are in the range of 9.13–18.82 kcal/mol with intensity sequence of TMPyP–TPB > TMPyP–TFPB >> TMPyP–TFMPB. The C–H⋯π static attraction is proposed to be mainly responsible for the stability of the complexes." @default.
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• W2000767570 date "2010-09-01" @default.
• W2000767570 modified "2023-09-27" @default.
• W2000767570 title "Density functional theory study of electronic absorption spectra and intermolecular interactions of porphyrin–borate complexes" @default.
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• W2000767570 doi "https://doi.org/10.1016/j.theochem.2010.06.017" @default.
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