Muestra métricas de impacto externas asociadas a la publicación. Para mayor detalle:
| Indexado |
|
||||
| DOI | 10.1007/S10910-024-01661-1 | ||||
| Año | 2024 | ||||
| Tipo | corrección |
Citas Totales
Autores Afiliación Chile
Instituciones Chile
% Participación
Internacional
Autores
Afiliación Extranjera
Instituciones
Extranjeras
The first paragraph and the second one, both in page 1103 use incorrect unit for DDP:e-1·bohr-3. Its correct unit ishartree·e-3 The dual descriptor potential (DDP) can help us rationalize this difference. Figure 4 shows different isovalues of DDP. In the range from 0.035 to 0.010e-1·bohr-3 for CNC6H5, we notice that the carbon atom linked to the nitrile group is the most susceptible to undergo a nucleophilic attack. When DDP ranges from 0.35 to 0.20e-1·bohr-3 in HOO-, the local reactivity is conserved on the terminal oxygen atom, thus being the most reactive atom. Consequently, it can be inferred that the nucleophilic attack performed by the HOO- is lead by its terminal oxygen atom. Therefore, when compared to a negative lobe of DDP dispersed over all the atoms of a molecule, a negative lobe of DDP focused on one o more atoms is a signal of a higher nucleophilicity making the nucleophilic attack performed by that molecule much more efficient and faster. The correct unit ishartree·e-3as can be seen as follows: The dual descriptor potential (DDP) can help us rationalize this difference. Figure 4 shows different isovalues of DDP. In the range from 0.035 to 0.010hartree·e-3 for CNC6H5, we notice that the carbon atom linked to the nitrile group is the most susceptible to undergo a nucleophilic attack. When DDP ranges from 0.35 to 0.20hartree·e-3 in HOO-, the local reactivity is conserved on the terminal oxygen atom, thus being the most reactive atom. Consequently, it can be inferred that the nucleophilic attack performed by the HOO- is lead by its terminal oxygen atom. Therefore, when compared to a negative lobe of DDP dispersed over all the atoms of a molecule, a negative lobe of DDP focused on one o more atoms is a signal of a higher nucleophilicity making the nucleophilic attack performed by that molecule much more efficient and faster.
| Ord. | Autor | Género | Institución - País |
|---|---|---|---|
| 1 | MARTINEZ-PALOMERA, JORGE IGNACIO | Hombre |
Universidad Nacional Andrés Bello - Chile
Ctr Quim Teor & Computac CQT &C - Chile Facultad de Ciencia - Chile |