期刊论文

Effects of Substitution on the Structure and Property of Porphin

Lin Ying-Wu

中文

物理化学学报

ACTA PHYSICO-CHIMICA SINICA

1000-6818

2007

23

10

1594-1598

10.3866/PKU.WHXB20071019

南华大学校科研和教改项目(5-06-XJQ-06001);湖南省科技厅科技计划(06JF4104)

本校为第一且通讯机构

运用密度泛函理论(DFT)B3LYP/6-31G(d,p)方法,对卟吩及其被取代基-CH=CH_2、-COCH_3、-CHOHCH_3、-CHNH_2CH_3或-CHSHCH_3所修饰后的分子构型进行了优化.同时,对其电子吸收光谱与核磁共振氢谱也进行了量化计算.结果表明,这些取代基有着各自不同的空间构象,对卟吩环的整体结构没有很大的扰动.然而,它们重新调整了卟吩环中原子电荷的分布,改变了前线分子轨道(LUMO-HOMO)能隙,结果导致卟吩的吸收光谱与1H NMR均发生了相应的改变.

The molecular geometries of porphin and those modified with -CH{box drawings double horizontal}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 chan...