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Theoretical Studies on Metal Porphyrin Halides: Geometrical Parameters and Nonlinear Optical Responses

Theoretical Studies on Metal Porphyrin Halides: Geometrical Parameters and Nonlinear Optical Responses

Mehdi Asghari-Khiavi, Feryal Safinejad

J Mol Model. 2010 Mar;16(3):499-503.

PMID: 19655180

Abstract:

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.

Chemicals Related in the Paper:

Catalog Number	Product Name	Structure	CAS Number	Price
AP19717794	Gallium(III)-phthalocyanine chloride		19717-79-4	Price
AP53432329	Manganese(III) phthalocyanine chloride		53432-32-9	Price

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