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.
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galembeck2003qumicaqual Use this key to autocite in the manuscript while using SciMatic Manuscript Manager or Thesis Manager
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Journal greece and rome
Year 2003
DOI
10.1590/S0100-40422003000600031
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