e-Journal of Surface Science and Nanotechnology
Online ISSN : 1348-0391
ISSN-L : 1348-0391
Superexpress Letters
Characterization of Platinum Porphyrins and Its Interaction with Oxygen by Density Functional Theory
Eben Sy DyHideaki Kasai
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2005 Volume 3 Pages 473-475

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Abstract

We provide a description of the Platinum Porphyrins (PtPor) system and its interaction with O2 by density functional computations. We compared the geometries based on our calculations to experimental data obtained by x-ray diffraction and also compared our energy states to experimental electronic spectra. Both show good agreement with experiments. We analyzed the electronic characteristics of PtPor and also studied the interaction of O2 with PtPor. We show that there is an interaction between PtPor and O2. This can be attributed to the donation of electrons from the occupied 5dZ2 orbitals of Platinum to the 3p-antibonding orbitals of O2. [DOI: 10.1380/ejssnt.2005.473]

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この記事はクリエイティブ・コモンズ [表示 4.0 国際]ライセンスの下に提供されています。
https://creativecommons.org/licenses/by/4.0/deed.ja
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