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Correction to: The dual descriptor potential (Journal of Mathematical Chemistry, (2024), 62, 5, (1094-1112), 10.1007/s10910-024-01583-y)
Indexado
WoS WOS:001274230500001
Scopus SCOPUS_ID:85199290430
DOI 10.1007/S10910-024-01661-1
Año 2024
Tipo corrección

Citas Totales

Autores Afiliación Chile

Instituciones Chile

% Participación
Internacional

Autores
Afiliación Extranjera

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Extranjeras


Abstract



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.

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Chemistry, Multidisciplinary
Mathematics, Interdisciplinary Applications
Scopus
Chemistry (All)
Applied Mathematics
SciELO
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Publicaciones WoS (Ediciones: ISSHP, ISTP, AHCI, SSCI, SCI), Scopus, SciELO Chile.

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Autores - Afiliación



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

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