a theoretical study of 1,4-bis (3-carboxy-3-oxo-prop-1-enyl) benzene i

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ID: 162469
2010
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Abstract
In the present paper we have a focus in a study the theoretical characterization of the 1,4-bis (3-carboxy-3-oxo-prop-1-enil) benzene acid, which is a recent target of experimental study with potentiality complexant of metal ions. Our study includes calculations of electric properties and optical linear properties and optical not linear (Polarizability and Hyperpolarizability). Because of being a relatively big molecule and with many atoms of carbon the calculations restricted the methods HF (Hartree-Fock), DFT (B3LYP, BPE) and MP2 (Möller-Plesset Perturbation Theory second order). Since it seems to these calculations to be the first one of the literature, wait contribute to the characterization in fact of this compound.
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costa2010semina:a Use this key to autocite in the manuscript while using SciMatic Manuscript Manager or Thesis Manager
Authors ;Marcello Ferreira da Costa
Journal proceeding - 2018 international seminar on intelligent technology and its application, isitia 2018
Year 2010
DOI
DOI not found
URL
http://www.uel.br/revistas/uel/index.php/semexatas/article/view/4059
Keywords
1 HF electrical properties optical nonlinear propertiestechnology (general)science (general)

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