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Generally speaking, the HOMOs of Pc or TAP derivatives destabilize on expansion of the π system, and therefore, become unstable against oxidation; see, ref. [12].
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To simplify the calculations, dimethylaminoethylates were replaced with methoxy groups. The structures were optimized by using the B3LYP/6-31G(d) model chemistry, and the electron densities were computed at the HF/6-31G(d) level.
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The absorption and MCD data in this table were collected simultaneously by a JASCO J-725 spectrometer, and the magnitudes of absorption coefficient (ε) may be slightly different from those recorded with an Hitachi U-3410 spectrophotometer. The ε values obtained with the latter instrument are shown as data of respective compounds in the experimental section. The JASCO machine is optimized for MCD measurements. In this sense, the ε values estimated by the Hitachi spectrophotometer might be closer to genuine values. However, in order to carry out deconvolution analysis, the absorption and MCD data obtained simultaneously with a single instrument (i.e., Table 3) were used.
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Compounds 3, 6, 10, and 11 could have molecules of water consistent with better chemical analyses.
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Barbe, W.1
Beckhaus, H.-D.2
Lindner, H.-J.3
Rüchardt, C.4
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