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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 shu

Effects of Substitution on the Structure and Property of Porphin

1.
College of Chemistry and Chemical Engineering, Nanhua University, Hengyang 421001, Hunan Province, P. R. China; Department of Chemistry, Fudan University, Shanghai 200433, P. R. China

Received Date: 5 April 2007
Available Online: 3 July 2007

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.
- Porphrin; Substitution; Density functional theory; Absorption spectrum; ¹H NMR
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