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

Research output: Contribution to journalArticlepeer-review

43 Citations (Scopus)

Abstract

Is it possible to achieve molecules with starlike structures by replacing the H atoms in (CH)nq aromatic hydrocarbons with aluminum atoms in bridging positions? Although D4h C4Al 42- 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.

Original languageEnglish
Pages (from-to)714-719
Number of pages6
JournalChemistry - A European Journal
Volume17
Issue number2
DOIs
Publication statusPublished - 10 Jan 2011

Keywords

  • aluminum
  • aromaticity
  • carbon
  • computational chemistry
  • global minimum

ASJC Scopus subject areas

  • Catalysis
  • Organic Chemistry

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