Uso de modelagem molecular no estudo dos conceitos de nucleofilicidade e basicidade
Molecular modeling enables the students to visualize the abstract relationships underlying theoretical concepts that explain experimental data on the molecular and atomic levels. With this aim we used the free software "Arguslab 4.0.1" (semi-empirical method) to study the reaction of 1-chl...
| Main Authors: | , , |
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| Format: | Article |
| Language: | English |
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Sociedade Brasileira de Química
2011-09-01
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| Series: | Química Nova |
| Subjects: | |
| Online Access: | http://www.scielo.br/scielo.php?script=sci_arttext&pid=S0100-40422011000900030&lng=en&tlng=en |
| _version_ | 1811220358532956160 |
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| author | Celeste Ferreira Agnaldo Arroio Daisy de Brito Rezende |
| author_facet | Celeste Ferreira Agnaldo Arroio Daisy de Brito Rezende |
| author_sort | Celeste Ferreira |
| collection | DOAJ |
| description | Molecular modeling enables the students to visualize the abstract relationships underlying theoretical concepts that explain experimental data on the molecular and atomic levels. With this aim we used the free software "Arguslab 4.0.1" (semi-empirical method) to study the reaction of 1-chloropropane with ethoxide in solution, known to lead to methyl propyl ether, through the S N2 mechanism, and propene, through the E2 mechanism. This tool allows users to calculate some properties (i. e. heat formation or electric charges) and to produce 3D images (molecular geometry, electrostatic potential surface, etc.) that render the comprehension of the factors underlying the reaction's progress, which are related to the structure of the reagents, and the process kinetic clearer and easier to understand by the students |
| first_indexed | 2024-04-12T07:41:32Z |
| format | Article |
| id | doaj.art-e3d6a87c7eb045a890f22722d5b2004a |
| institution | Directory Open Access Journal |
| issn | 1678-7064 |
| language | English |
| last_indexed | 2024-04-12T07:41:32Z |
| publishDate | 2011-09-01 |
| publisher | Sociedade Brasileira de Química |
| record_format | Article |
| series | Química Nova |
| spelling | doaj.art-e3d6a87c7eb045a890f22722d5b2004a2022-12-22T03:41:49ZengSociedade Brasileira de QuímicaQuímica Nova1678-70642011-09-013491661166510.1590/S0100-40422011000900030S0100-40422011000900030Uso de modelagem molecular no estudo dos conceitos de nucleofilicidade e basicidadeCeleste Ferreira0Agnaldo Arroio1Daisy de Brito Rezende2Universidade de São PauloUniversidade de São PauloUniversidade de São PauloMolecular modeling enables the students to visualize the abstract relationships underlying theoretical concepts that explain experimental data on the molecular and atomic levels. With this aim we used the free software "Arguslab 4.0.1" (semi-empirical method) to study the reaction of 1-chloropropane with ethoxide in solution, known to lead to methyl propyl ether, through the S N2 mechanism, and propene, through the E2 mechanism. This tool allows users to calculate some properties (i. e. heat formation or electric charges) and to produce 3D images (molecular geometry, electrostatic potential surface, etc.) that render the comprehension of the factors underlying the reaction's progress, which are related to the structure of the reagents, and the process kinetic clearer and easier to understand by the studentshttp://www.scielo.br/scielo.php?script=sci_arttext&pid=S0100-40422011000900030&lng=en&tlng=envisualizationmolecular modelingmental models |
| spellingShingle | Celeste Ferreira Agnaldo Arroio Daisy de Brito Rezende Uso de modelagem molecular no estudo dos conceitos de nucleofilicidade e basicidade Química Nova visualization molecular modeling mental models |
| title | Uso de modelagem molecular no estudo dos conceitos de nucleofilicidade e basicidade |
| title_full | Uso de modelagem molecular no estudo dos conceitos de nucleofilicidade e basicidade |
| title_fullStr | Uso de modelagem molecular no estudo dos conceitos de nucleofilicidade e basicidade |
| title_full_unstemmed | Uso de modelagem molecular no estudo dos conceitos de nucleofilicidade e basicidade |
| title_short | Uso de modelagem molecular no estudo dos conceitos de nucleofilicidade e basicidade |
| title_sort | uso de modelagem molecular no estudo dos conceitos de nucleofilicidade e basicidade |
| topic | visualization molecular modeling mental models |
| url | http://www.scielo.br/scielo.php?script=sci_arttext&pid=S0100-40422011000900030&lng=en&tlng=en |
| work_keys_str_mv | AT celesteferreira usodemodelagemmolecularnoestudodosconceitosdenucleofilicidadeebasicidade AT agnaldoarroio usodemodelagemmolecularnoestudodosconceitosdenucleofilicidadeebasicidade AT daisydebritorezende usodemodelagemmolecularnoestudodosconceitosdenucleofilicidadeebasicidade |