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 language | English |
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Pages (from-to) | 714-719 |
Number of pages | 6 |
Journal | Chemistry - A European Journal |
Volume | 17 |
Issue number | 2 |
DOIs | |
Publication status | Published - 10 Jan 2011 |
Keywords
- aluminum
- aromaticity
- carbon
- computational chemistry
- global minimum
ASJC Scopus subject areas
- Catalysis
- Organic Chemistry