Citation:
LIN Ying-Wu, WANG Zhong-Hua, NIE Chang-Ming, NI Feng-Yun. Effects of Substitution on the Structure and Property of Porphin[J]. Acta Physico-Chimica Sinica,
;2007, 23(10): 1594-1598.
doi:
10.3866/PKU.WHXB20071019
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The molecular geometries of porphin and those modified with —CH=CH2, —COCH3, —CHOHCH3, —CHNH2CH3, or —CHSHCH3 groups were optimized at the B3LYP/6-31G (d, p) level of density functional theory (DFT). At the same time, their absorption spectra and 1H NMR were also calculated. The results illustrated that these substitution groups had differential spatial positions and did not disturb the structure of porphin extremely. Meanwhile, they have re-adjusted the contribution of atomic charges of porphin and then have changed the LUMO-HOMO energy gaps of porphin. As a result, the absorption spectra and 1H NMR were changed accordingly.
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