qual o sítio de reação? um experimento computacional
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ID: 145186
2003
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Abstract
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.
| Reference Key |
galembeck2003qumicaqual
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|---|---|
| Authors | ;Sérgio E. Galembeck;Giovanni F. Caramori |
| Journal | greece and rome |
| Year | 2003 |
| DOI |
10.1590/S0100-40422003000600031
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