ÍNDICES DE PODER ELECTROFÍLICO GLOBAL Y LOCAL PARA EL ESTUDIO TEÓRICO DE LA REACTIVIDAD QUÍMICA: APLICACIÓN A DERIVADOS CARBONILO α,β-INSATURADOS
In this study two new global descriptors for chemical reactivity are proposed, namely the electrophilic power and nucleophilic power. These have been developed by performing the normalization of the local electrophilic power and local nucleophilic power respectively, which were recently proposed els...
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| Format: | Article |
| Language: | English |
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Sociedade Brasileira de Química
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| Series: | Química Nova |
| Subjects: | |
| Online Access: | http://www.scielo.br/scielo.php?script=sci_arttext&pid=S0100-40422017000500513&lng=en&tlng=en |
| _version_ | 1819084399330721792 |
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| author | Said F. Figueredo Manuel S. Páez Francisco Torres |
| author_facet | Said F. Figueredo Manuel S. Páez Francisco Torres |
| author_sort | Said F. Figueredo |
| collection | DOAJ |
| description | In this study two new global descriptors for chemical reactivity are proposed, namely the electrophilic power and nucleophilic power. These have been developed by performing the normalization of the local electrophilic power and local nucleophilic power respectively, which were recently proposed elsewhere. In particular, the usefulness of both global and local electrophilic power was evaluated by studying the chemical reactivity of six series of α,β-unsaturated carbonyl compounds whose experimental reactivity measures toward the nucleophile glutathione are available. It was observed in the majority of the cases the global and local electrophilic powers work as better than the popular global and local electrophilicity indices, respectively. |
| first_indexed | 2024-12-21T20:47:50Z |
| format | Article |
| id | doaj.art-c121beb1b4474fa3b33abc1bb5afa545 |
| institution | Directory Open Access Journal |
| issn | 1678-7064 |
| language | English |
| last_indexed | 2024-12-21T20:47:50Z |
| publisher | Sociedade Brasileira de Química |
| record_format | Article |
| series | Química Nova |
| spelling | doaj.art-c121beb1b4474fa3b33abc1bb5afa5452022-12-21T18:50:46ZengSociedade Brasileira de QuímicaQuímica Nova1678-706440551352210.21577/0100-4042.20170031S0100-40422017000500513ÍNDICES DE PODER ELECTROFÍLICO GLOBAL Y LOCAL PARA EL ESTUDIO TEÓRICO DE LA REACTIVIDAD QUÍMICA: APLICACIÓN A DERIVADOS CARBONILO α,β-INSATURADOSSaid F. FigueredoManuel S. PáezFrancisco TorresIn this study two new global descriptors for chemical reactivity are proposed, namely the electrophilic power and nucleophilic power. These have been developed by performing the normalization of the local electrophilic power and local nucleophilic power respectively, which were recently proposed elsewhere. In particular, the usefulness of both global and local electrophilic power was evaluated by studying the chemical reactivity of six series of α,β-unsaturated carbonyl compounds whose experimental reactivity measures toward the nucleophile glutathione are available. It was observed in the majority of the cases the global and local electrophilic powers work as better than the popular global and local electrophilicity indices, respectively.http://www.scielo.br/scielo.php?script=sci_arttext&pid=S0100-40422017000500513&lng=en&tlng=enconceptual DFTelectrophilic powernucleophilic powerchemical reactivityunsaturated carbonyl compounds |
| spellingShingle | Said F. Figueredo Manuel S. Páez Francisco Torres ÍNDICES DE PODER ELECTROFÍLICO GLOBAL Y LOCAL PARA EL ESTUDIO TEÓRICO DE LA REACTIVIDAD QUÍMICA: APLICACIÓN A DERIVADOS CARBONILO α,β-INSATURADOS Química Nova conceptual DFT electrophilic power nucleophilic power chemical reactivity unsaturated carbonyl compounds |
| title | ÍNDICES DE PODER ELECTROFÍLICO GLOBAL Y LOCAL PARA EL ESTUDIO TEÓRICO DE LA REACTIVIDAD QUÍMICA: APLICACIÓN A DERIVADOS CARBONILO α,β-INSATURADOS |
| title_full | ÍNDICES DE PODER ELECTROFÍLICO GLOBAL Y LOCAL PARA EL ESTUDIO TEÓRICO DE LA REACTIVIDAD QUÍMICA: APLICACIÓN A DERIVADOS CARBONILO α,β-INSATURADOS |
| title_fullStr | ÍNDICES DE PODER ELECTROFÍLICO GLOBAL Y LOCAL PARA EL ESTUDIO TEÓRICO DE LA REACTIVIDAD QUÍMICA: APLICACIÓN A DERIVADOS CARBONILO α,β-INSATURADOS |
| title_full_unstemmed | ÍNDICES DE PODER ELECTROFÍLICO GLOBAL Y LOCAL PARA EL ESTUDIO TEÓRICO DE LA REACTIVIDAD QUÍMICA: APLICACIÓN A DERIVADOS CARBONILO α,β-INSATURADOS |
| title_short | ÍNDICES DE PODER ELECTROFÍLICO GLOBAL Y LOCAL PARA EL ESTUDIO TEÓRICO DE LA REACTIVIDAD QUÍMICA: APLICACIÓN A DERIVADOS CARBONILO α,β-INSATURADOS |
| title_sort | indices de poder electrofilico global y local para el estudio teorico de la reactividad quimica aplicacion a derivados carbonilo α β insaturados |
| topic | conceptual DFT electrophilic power nucleophilic power chemical reactivity unsaturated carbonyl compounds |
| url | http://www.scielo.br/scielo.php?script=sci_arttext&pid=S0100-40422017000500513&lng=en&tlng=en |
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