A theoretical study of 1,4-bis (3-carboxy-3-oxo-prop-1-enyl) benzene I
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 li...
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| Format: | Article |
| Language: | English |
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Universidade Estadual de Londrina
2010-09-01
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| Series: | Semina: Ciências Exatas e Tecnológicas |
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| Online Access: | http://www.uel.br/revistas/uel/index.php/semexatas/article/view/4059 |
| _version_ | 1818980398424653824 |
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| author | Marcello Ferreira da Costa |
| author_facet | Marcello Ferreira da Costa |
| author_sort | Marcello Ferreira da Costa |
| collection | DOAJ |
| description | 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. |
| first_indexed | 2024-12-20T17:14:48Z |
| format | Article |
| id | doaj.art-a5ea9cdffb68492db9fc14607bda6fbf |
| institution | Directory Open Access Journal |
| issn | 1676-5451 1679-0375 |
| language | English |
| last_indexed | 2024-12-20T17:14:48Z |
| publishDate | 2010-09-01 |
| publisher | Universidade Estadual de Londrina |
| record_format | Article |
| series | Semina: Ciências Exatas e Tecnológicas |
| spelling | doaj.art-a5ea9cdffb68492db9fc14607bda6fbf2022-12-21T19:32:03ZengUniversidade Estadual de LondrinaSemina: Ciências Exatas e Tecnológicas1676-54511679-03752010-09-013113136A theoretical study of 1,4-bis (3-carboxy-3-oxo-prop-1-enyl) benzene IMarcello Ferreira da CostaIn 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.http://www.uel.br/revistas/uel/index.php/semexatas/article/view/405914-bis (3-carboxy-3-oxo-prop-1-enil) benzene acidHFDFT and MBPTElectrical propertiesOptical nonlinear properties |
| spellingShingle | Marcello Ferreira da Costa A theoretical study of 1,4-bis (3-carboxy-3-oxo-prop-1-enyl) benzene I Semina: Ciências Exatas e Tecnológicas 1 4-bis (3-carboxy-3-oxo-prop-1-enil) benzene acid HF DFT and MBPT Electrical properties Optical nonlinear properties |
| title | A theoretical study of 1,4-bis (3-carboxy-3-oxo-prop-1-enyl) benzene I |
| title_full | A theoretical study of 1,4-bis (3-carboxy-3-oxo-prop-1-enyl) benzene I |
| title_fullStr | A theoretical study of 1,4-bis (3-carboxy-3-oxo-prop-1-enyl) benzene I |
| title_full_unstemmed | A theoretical study of 1,4-bis (3-carboxy-3-oxo-prop-1-enyl) benzene I |
| title_short | A theoretical study of 1,4-bis (3-carboxy-3-oxo-prop-1-enyl) benzene I |
| title_sort | theoretical study of 1 4 bis 3 carboxy 3 oxo prop 1 enyl benzene i |
| topic | 1 4-bis (3-carboxy-3-oxo-prop-1-enil) benzene acid HF DFT and MBPT Electrical properties Optical nonlinear properties |
| url | http://www.uel.br/revistas/uel/index.php/semexatas/article/view/4059 |
| work_keys_str_mv | AT marcelloferreiradacosta atheoreticalstudyof14bis3carboxy3oxoprop1enylbenzenei AT marcelloferreiradacosta theoreticalstudyof14bis3carboxy3oxoprop1enylbenzenei |