Theoretical studies on metal porphyrin halides: geometrical parameters and nonlinear optical responses

被引：10

作者：

Asghari-Khiavi, Mehdi ^{[1
,2
]}

Safinejad, Feryal ^{[1
]}

机构：

[1] Monash Univ, Sch Chem, Clayton, Vic 3800, Australia

[2] McGill Univ, Dept Chem, Montreal, PQ H3A 2K6, Canada

来源：

JOURNAL OF MOLECULAR MODELING | 2010年 / 16卷 / 03期

关键词：

Density functional theory; Porphyrins; Geometrical parameters; Optical properties; PARA-NITROANILINE; P-NITROANILINE; HYPERPOLARIZABILITIES; POLARIZABILITIES;

D O I：

10.1007/s00894-009-0556-4

中图分类号：

Q5 [生物化学]; Q7 [分子生物学];

学科分类号：

071010 ; 081704 ;

摘要：

The geometrical parameters and static electric properties of several metal porphyrin halides, including Fe(III) porphine chloride (FePCl), Fe(III) porphine bromide (FePBr), Fe(III) tetraphenylporphine chloride (FeTPPCl), aluminum phthalocyanine chloride (AlPcCl), gallium(III) phthalocyanine chloride (GaPcCl), and manganese(III) phthalocyanine chloride (MnPcCl), were investigated using density functional theory (DFT) methods. It was observed that FePBr and MnPcCl showed the highest total hyperpolarisabilities among the studied porphyrins. To investigate the effect of substituted phenyl groups on the nonlinear optical (NLO) responses of porphyrins, the optical properties of FeTPPCl and FePCl were compared using UBLYP/cc-pVDZ+LanL2DZ level of theory. Moreover, the polarised continuum model (PCM) was employed to study the influence of solvation on the optical properties of FePCl.

引用

页码：499 / 503

页数：5

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