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Starlike Aluminum–Carbon Aromatic Species
Author(s) -
Wu YanBo,
Jiang JinLiang,
Lu HaiGang,
Wang ZhiXiang,
PerezPeralta Nancy,
Islas Rafael,
Contreras Maryel,
Merino Gabriel,
Wu Judy IChia,
von Ragué Schleyer Paul
Publication year - 2011
Publication title -
chemistry – a european journal
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.687
H-Index - 242
eISSN - 1521-3765
pISSN - 0947-6539
DOI - 10.1002/chem.201001266
Subject(s) - tetracoordinate , aromaticity , molecule , molecular dynamics , aluminium , carbon fibers , chemistry , x ray photoelectron spectroscopy , computational chemistry , planar , chemical physics , materials science , crystallography , physics , organic chemistry , composite number , computer science , nuclear magnetic resonance , computer graphics (images) , composite material
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 D 4 h C 4 Al 4 2− and D 2 C 6 Al 6 are not good prospects for experimental realization, a very extensive computational survey of fifty C 5 Al 5 − isomers identified the starlike D 5 h 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 C 5 Al 5 − star preferentially.