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

41 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

Fingerprint

Dive into the research topics of 'Starlike aluminum-carbon aromatic species'. Together they form a unique fingerprint.

Cite this