Qual o sítio de reação? Um experimento computacional
A computational quantum chemistry experiment is described on the determination of the most reactive atom in a molecule for a reaction. The reaction studied was the S N2 of 4-(dimethylamino)pyridine and methyl iodide. Several indexes (HOMO coefficent, (c), charges, (q), nucleophilic softness, (s+), a...
| Main Authors: | , |
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| Format: | Article |
| Language: | English |
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Sociedade Brasileira de Química
2003-01-01
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| Series: | Química Nova |
| Subjects: | |
| Online Access: | http://www.scielo.br/scielo.php?script=sci_arttext&pid=S0100-40422003000600031 |
| _version_ | 1818967264795295744 |
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| author | Galembeck Sérgio E. Caramori Giovanni F. |
| author_facet | Galembeck Sérgio E. Caramori Giovanni F. |
| author_sort | Galembeck Sérgio E. |
| collection | DOAJ |
| description | A computational quantum chemistry experiment is described on the determination of the most reactive atom in a molecule for a reaction. The reaction studied was the S N2 of 4-(dimethylamino)pyridine and methyl iodide. Several indexes (HOMO coefficent, (c), charges, (q), nucleophilic softness, (s+), and Fukui index, (f+)) were employed to verify which correctly describe what nitrogen will react. The calculations were made by AM1 and HF/STO-3G methods. The correct reactivity order is only reproduced by s+ and f+. The lack of agreement of FMO based indexes was discussed. |
| first_indexed | 2024-12-20T13:46:02Z |
| format | Article |
| id | doaj.art-38c04be7110c4d26bd6db284f5b080b4 |
| institution | Directory Open Access Journal |
| issn | 0100-4042 1678-7064 |
| language | English |
| last_indexed | 2024-12-20T13:46:02Z |
| publishDate | 2003-01-01 |
| publisher | Sociedade Brasileira de Química |
| record_format | Article |
| series | Química Nova |
| spelling | doaj.art-38c04be7110c4d26bd6db284f5b080b42022-12-21T19:38:39ZengSociedade Brasileira de QuímicaQuímica Nova0100-40421678-70642003-01-01266957959Qual o sítio de reação? Um experimento computacionalGalembeck Sérgio E.Caramori Giovanni F.A computational quantum chemistry experiment is described on the determination of the most reactive atom in a molecule for a reaction. The reaction studied was the S N2 of 4-(dimethylamino)pyridine and methyl iodide. Several indexes (HOMO coefficent, (c), charges, (q), nucleophilic softness, (s+), and Fukui index, (f+)) were employed to verify which correctly describe what nitrogen will react. The calculations were made by AM1 and HF/STO-3G methods. The correct reactivity order is only reproduced by s+ and f+. The lack of agreement of FMO based indexes was discussed.http://www.scielo.br/scielo.php?script=sci_arttext&pid=S0100-40422003000600031organic reactivityFMO theoryFukui indices |
| spellingShingle | Galembeck Sérgio E. Caramori Giovanni F. Qual o sítio de reação? Um experimento computacional Química Nova organic reactivity FMO theory Fukui indices |
| title | Qual o sítio de reação? Um experimento computacional |
| title_full | Qual o sítio de reação? Um experimento computacional |
| title_fullStr | Qual o sítio de reação? Um experimento computacional |
| title_full_unstemmed | Qual o sítio de reação? Um experimento computacional |
| title_short | Qual o sítio de reação? Um experimento computacional |
| title_sort | qual o sitio de reacao um experimento computacional |
| topic | organic reactivity FMO theory Fukui indices |
| url | http://www.scielo.br/scielo.php?script=sci_arttext&pid=S0100-40422003000600031 |
| work_keys_str_mv | AT galembecksergioe qualositiodereacaoumexperimentocomputacional AT caramorigiovannif qualositiodereacaoumexperimentocomputacional |