Starlike aluminum-carbon aromatic species

Yan Bo Wu, Jin Liang Jiang, Hai Gang Lu, Zhi Xiang Wang, Nancy Perez-Peralta, Rafael Islas, Maryel Contreras, Gabriel Merino, Judy I Chia Wu, Paul Von Ragué Schleyer

Resultado de la investigación: Article

24 Citas (Scopus)

Resumen

Is it possible to achieve molecules with starlike structures by replacing the H atoms in (CH)n q aromatic hydrocarbons with aluminum atoms in bridging positions? Although D4h C4Al 4 2- and D2 C6Al6 are not good prospects for experimental realization, a very extensive computational survey of fifty C5Al5 - isomers identified the starlike D5h global minimum with five planar tetracoordinate carbon atoms to be a promising candidate for detection by photoelectron detachment spectroscopy. BOMD (Born-Oppenheimer molecular dynamics) simulations and high-level theoretical computations verified this conclusion. The combination of favorable electronic and geometric structural features (including aromaticity and optimum C-Al-C bridge bonding) stabilizes the C5Al 5 - star preferentially.

Idioma originalEnglish
Páginas (desde-hasta)714-719
Número de páginas6
PublicaciónChemistry - A European Journal
Volumen17
N.º2
DOI
EstadoPublished - 10 ene 2011

Huella dactilar

Aluminum
Carbon
Atoms
Aromatic Hydrocarbons
Aromatic hydrocarbons
Photoelectron spectroscopy
Isomers
Stars
Molecular dynamics
Molecules
Computer simulation

ASJC Scopus subject areas

  • Chemistry(all)

Citar esto

Wu, Y. B., Jiang, J. L., Lu, H. G., Wang, Z. X., Perez-Peralta, N., Islas, R., ... Von Ragué Schleyer, P. (2011). Starlike aluminum-carbon aromatic species. Chemistry - A European Journal, 17(2), 714-719. https://doi.org/10.1002/chem.201001266
Wu, Yan Bo ; Jiang, Jin Liang ; Lu, Hai Gang ; Wang, Zhi Xiang ; Perez-Peralta, Nancy ; Islas, Rafael ; Contreras, Maryel ; Merino, Gabriel ; Wu, Judy I Chia ; Von Ragué Schleyer, Paul. / Starlike aluminum-carbon aromatic species. En: Chemistry - A European Journal. 2011 ; Vol. 17, N.º 2. pp. 714-719.
@article{8af19e1672c44da68a591b57e761192b,
title = "Starlike aluminum-carbon aromatic species",
abstract = "Is it possible to achieve molecules with starlike structures by replacing the H atoms in (CH)n q aromatic hydrocarbons with aluminum atoms in bridging positions? Although D4h C4Al 4 2- and D2 C6Al6 are not good prospects for experimental realization, a very extensive computational survey of fifty C5Al5 - isomers identified the starlike D5h global minimum with five planar tetracoordinate carbon atoms to be a promising candidate for detection by photoelectron detachment spectroscopy. BOMD (Born-Oppenheimer molecular dynamics) simulations and high-level theoretical computations verified this conclusion. The combination of favorable electronic and geometric structural features (including aromaticity and optimum C-Al-C bridge bonding) stabilizes the C5Al 5 - star preferentially.",
keywords = "aluminum, aromaticity, carbon, computational chemistry, global minimum",
author = "Wu, {Yan Bo} and Jiang, {Jin Liang} and Lu, {Hai Gang} and Wang, {Zhi Xiang} and Nancy Perez-Peralta and Rafael Islas and Maryel Contreras and Gabriel Merino and Wu, {Judy I Chia} and {Von Ragu{\'e} Schleyer}, Paul",
year = "2011",
month = "1",
day = "10",
doi = "10.1002/chem.201001266",
language = "English",
volume = "17",
pages = "714--719",
journal = "Chemistry - A European Journal",
issn = "0947-6539",
publisher = "Wiley-VCH Verlag",
number = "2",

}

Wu, YB, Jiang, JL, Lu, HG, Wang, ZX, Perez-Peralta, N, Islas, R, Contreras, M, Merino, G, Wu, JIC & Von Ragué Schleyer, P 2011, 'Starlike aluminum-carbon aromatic species', Chemistry - A European Journal, vol. 17, n.º 2, pp. 714-719. https://doi.org/10.1002/chem.201001266

Starlike aluminum-carbon aromatic species. / Wu, Yan Bo; Jiang, Jin Liang; Lu, Hai Gang; Wang, Zhi Xiang; Perez-Peralta, Nancy; Islas, Rafael; Contreras, Maryel; Merino, Gabriel; Wu, Judy I Chia; Von Ragué Schleyer, Paul.

En: Chemistry - A European Journal, Vol. 17, N.º 2, 10.01.2011, p. 714-719.

Resultado de la investigación: Article

TY - JOUR

T1 - Starlike aluminum-carbon aromatic species

AU - Wu, Yan Bo

AU - Jiang, Jin Liang

AU - Lu, Hai Gang

AU - Wang, Zhi Xiang

AU - Perez-Peralta, Nancy

AU - Islas, Rafael

AU - Contreras, Maryel

AU - Merino, Gabriel

AU - Wu, Judy I Chia

AU - Von Ragué Schleyer, Paul

PY - 2011/1/10

Y1 - 2011/1/10

N2 - Is it possible to achieve molecules with starlike structures by replacing the H atoms in (CH)n q aromatic hydrocarbons with aluminum atoms in bridging positions? Although D4h C4Al 4 2- and D2 C6Al6 are not good prospects for experimental realization, a very extensive computational survey of fifty C5Al5 - isomers identified the starlike D5h global minimum with five planar tetracoordinate carbon atoms to be a promising candidate for detection by photoelectron detachment spectroscopy. BOMD (Born-Oppenheimer molecular dynamics) simulations and high-level theoretical computations verified this conclusion. The combination of favorable electronic and geometric structural features (including aromaticity and optimum C-Al-C bridge bonding) stabilizes the C5Al 5 - star preferentially.

AB - Is it possible to achieve molecules with starlike structures by replacing the H atoms in (CH)n q aromatic hydrocarbons with aluminum atoms in bridging positions? Although D4h C4Al 4 2- and D2 C6Al6 are not good prospects for experimental realization, a very extensive computational survey of fifty C5Al5 - isomers identified the starlike D5h global minimum with five planar tetracoordinate carbon atoms to be a promising candidate for detection by photoelectron detachment spectroscopy. BOMD (Born-Oppenheimer molecular dynamics) simulations and high-level theoretical computations verified this conclusion. The combination of favorable electronic and geometric structural features (including aromaticity and optimum C-Al-C bridge bonding) stabilizes the C5Al 5 - star preferentially.

KW - aluminum

KW - aromaticity

KW - carbon

KW - computational chemistry

KW - global minimum

UR - http://www.scopus.com/inward/record.url?scp=78651270962&partnerID=8YFLogxK

U2 - 10.1002/chem.201001266

DO - 10.1002/chem.201001266

M3 - Article

C2 - 21207593

AN - SCOPUS:78651270962

VL - 17

SP - 714

EP - 719

JO - Chemistry - A European Journal

JF - Chemistry - A European Journal

SN - 0947-6539

IS - 2

ER -

Wu YB, Jiang JL, Lu HG, Wang ZX, Perez-Peralta N, Islas R y otros. Starlike aluminum-carbon aromatic species. Chemistry - A European Journal. 2011 ene 10;17(2):714-719. https://doi.org/10.1002/chem.201001266