Estudo teórico do 1,4-bis (3-carboxi-oxo-prop-1-enil) benzene I.

Marcello Ferreira da Costa

doi:10.5433/1679-0375.2010v31n1p31

A theoretical study of 1,4-bis (3-carboxy-3-oxo-prop-1-enyl) benzene I.

Authors

Marcello Ferreira da Costa Universidade Estadual de Londrina

DOI:

https://doi.org/10.5433/1679-0375.2010v31n1p31

Keywords:

1, 4-bis (3-carboxy-3-oxo-prop-1-enil) benzene acid, HF, DFT and MBPT, Electrical properties, Optical nonlinear properties

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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Author Biography

Marcello Ferreira da Costa, Universidade Estadual de Londrina

Possui graduação em Física pela Universidade Federal de Goiás (1996), mestrado em Física (Física Atômica e Molecular) pela Universidade Federal de Goiás (1998) e doutorado em Química (Físico-Química) pela Universidade de São Paulo (2005). Atualmente é Professor Adjunto na Universidade Estadual de Londrina, trabalhando no LMMB (Laboratório de Modelagem de Moléculas Bioativas). Tem experiência na área de Física e Química, com ênfase em Estrutura Eletrônica de Átomos e Moléculas; Teoria, atuando principalmente nos seguintes temas: Dinâmica Molecular, Monte Carlo, Química Teórica, ab initio e Estrutura Eletrônica.

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Published

2010-07-15

How to Cite

Costa, M. F. da. (2010). A theoretical study of 1,4-bis (3-carboxy-3-oxo-prop-1-enyl) benzene I. Semina: Ciências Exatas E Tecnológicas, 31(1), 31–36. https://doi.org/10.5433/1679-0375.2010v31n1p31

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Issue

Vol. 31 No. 1 (2010)

Section

Original Article

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