E5M7 + (E=C–Pb, M=Li–Cs): A Source of Viable Star-Shaped Clusters

Alejandro Vásquez-Espinal, Karen Palacio-Rodríguez, Estefanía Ravell, Mesías Orozco-Ic, Jorge Barroso, Sudip Pan, William Tiznado, Gabriel Merino

Resultado de la investigación: Article

7 Citas (Scopus)

Resumen

Herein we report the systematic exploration of the potential energy surfaces of a series of clusters with formula E5M7 + (E=C-Pb and M=Li-Cs). Fifteen of these combinations adopt a D5h three-dimensional seven-pointed star-like structure in a singlet state, where M atoms interact electrostatically with the E5 ring. The determining factors in the relative preference of having the D5h structure over the most competitive isomer or vice-versa are analyzed. These star-shaped systems satisfy the 4n+2 Hückel's rule and exhibit a strong diatropic (σ and π) response to an external magnetic field.

Idioma originalEnglish
Páginas (desde-hasta)1751-1755
Número de páginas5
PublicaciónChemistry - An Asian Journal
Volumen13
N.º13
DOI
EstadoPublished - 4 jul 2018

Huella dactilar

Magnetic Fields
Stars
Potential energy surfaces
Isomers
Magnetic fields
Atoms

ASJC Scopus subject areas

  • Chemistry(all)

Citar esto

Vásquez-Espinal, A., Palacio-Rodríguez, K., Ravell, E., Orozco-Ic, M., Barroso, J., Pan, S., ... Merino, G. (2018). E5M7 + (E=C–Pb, M=Li–Cs): A Source of Viable Star-Shaped Clusters. Chemistry - An Asian Journal, 13(13), 1751-1755. https://doi.org/10.1002/asia.201800654
Vásquez-Espinal, Alejandro ; Palacio-Rodríguez, Karen ; Ravell, Estefanía ; Orozco-Ic, Mesías ; Barroso, Jorge ; Pan, Sudip ; Tiznado, William ; Merino, Gabriel. / E5M7 + (E=C–Pb, M=Li–Cs) : A Source of Viable Star-Shaped Clusters. En: Chemistry - An Asian Journal. 2018 ; Vol. 13, N.º 13. pp. 1751-1755.
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abstract = "Herein we report the systematic exploration of the potential energy surfaces of a series of clusters with formula E5M7 + (E=C-Pb and M=Li-Cs). Fifteen of these combinations adopt a D5h three-dimensional seven-pointed star-like structure in a singlet state, where M atoms interact electrostatically with the E5 ring. The determining factors in the relative preference of having the D5h structure over the most competitive isomer or vice-versa are analyzed. These star-shaped systems satisfy the 4n+2 H{\"u}ckel's rule and exhibit a strong diatropic (σ and π) response to an external magnetic field.",
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Vásquez-Espinal, A, Palacio-Rodríguez, K, Ravell, E, Orozco-Ic, M, Barroso, J, Pan, S, Tiznado, W & Merino, G 2018, 'E5M7 + (E=C–Pb, M=Li–Cs): A Source of Viable Star-Shaped Clusters', Chemistry - An Asian Journal, vol. 13, n.º 13, pp. 1751-1755. https://doi.org/10.1002/asia.201800654

E5M7 + (E=C–Pb, M=Li–Cs) : A Source of Viable Star-Shaped Clusters. / Vásquez-Espinal, Alejandro; Palacio-Rodríguez, Karen; Ravell, Estefanía; Orozco-Ic, Mesías; Barroso, Jorge; Pan, Sudip; Tiznado, William; Merino, Gabriel.

En: Chemistry - An Asian Journal, Vol. 13, N.º 13, 04.07.2018, p. 1751-1755.

Resultado de la investigación: Article

TY - JOUR

T1 - E5M7 + (E=C–Pb, M=Li–Cs)

T2 - A Source of Viable Star-Shaped Clusters

AU - Vásquez-Espinal, Alejandro

AU - Palacio-Rodríguez, Karen

AU - Ravell, Estefanía

AU - Orozco-Ic, Mesías

AU - Barroso, Jorge

AU - Pan, Sudip

AU - Tiznado, William

AU - Merino, Gabriel

PY - 2018/7/4

Y1 - 2018/7/4

N2 - Herein we report the systematic exploration of the potential energy surfaces of a series of clusters with formula E5M7 + (E=C-Pb and M=Li-Cs). Fifteen of these combinations adopt a D5h three-dimensional seven-pointed star-like structure in a singlet state, where M atoms interact electrostatically with the E5 ring. The determining factors in the relative preference of having the D5h structure over the most competitive isomer or vice-versa are analyzed. These star-shaped systems satisfy the 4n+2 Hückel's rule and exhibit a strong diatropic (σ and π) response to an external magnetic field.

AB - Herein we report the systematic exploration of the potential energy surfaces of a series of clusters with formula E5M7 + (E=C-Pb and M=Li-Cs). Fifteen of these combinations adopt a D5h three-dimensional seven-pointed star-like structure in a singlet state, where M atoms interact electrostatically with the E5 ring. The determining factors in the relative preference of having the D5h structure over the most competitive isomer or vice-versa are analyzed. These star-shaped systems satisfy the 4n+2 Hückel's rule and exhibit a strong diatropic (σ and π) response to an external magnetic field.

KW - atomic clusters

KW - density functional calculations

KW - electronic delocalization

KW - global minima search

KW - isomerization energy decomposition analysis

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Vásquez-Espinal A, Palacio-Rodríguez K, Ravell E, Orozco-Ic M, Barroso J, Pan S y otros. E5M7 + (E=C–Pb, M=Li–Cs): A Source of Viable Star-Shaped Clusters. Chemistry - An Asian Journal. 2018 jul 4;13(13):1751-1755. https://doi.org/10.1002/asia.201800654