TY - JOUR
T1 - Molecular structures and energetics of the neutral aluminum-trimethylaluminum complex
T2 - An Al-Al bonded global minimum?
AU - Larkin, Joseph D.
AU - Moran, Damian
AU - Schaefer, Henry F.
PY - 2003/8/29
Y1 - 2003/8/29
N2 - From their recent laboratory kinetics studies, Parker and Nelson have proposed a monobridged molecular structure for the aluminum atom-trimethylaluminum system. Here molecular structures and energetics for the neutral aluminum atom-trimethylaluminum complex (AlTMA) are reported from theory. A second distinct minimum was located and characterized, corresponding to an unanticipated H3C-Al-Al(CH3)2 geometry. In addition, the transition state between the two minima was located. The relative energies of these stationary points are also reported, predicting that the monobridged AlTMA structure recently reported is higher in energy than the methylaluminum DMA discovered in this study by about 2 kcal mol-1.
AB - From their recent laboratory kinetics studies, Parker and Nelson have proposed a monobridged molecular structure for the aluminum atom-trimethylaluminum system. Here molecular structures and energetics for the neutral aluminum atom-trimethylaluminum complex (AlTMA) are reported from theory. A second distinct minimum was located and characterized, corresponding to an unanticipated H3C-Al-Al(CH3)2 geometry. In addition, the transition state between the two minima was located. The relative energies of these stationary points are also reported, predicting that the monobridged AlTMA structure recently reported is higher in energy than the methylaluminum DMA discovered in this study by about 2 kcal mol-1.
UR - http://www.scopus.com/inward/record.url?scp=0141674661&partnerID=8YFLogxK
U2 - 10.1016/S0009-2614(03)01185-0
DO - 10.1016/S0009-2614(03)01185-0
M3 - Article
AN - SCOPUS:0141674661
SN - 0009-2614
VL - 378
SP - 65
EP - 70
JO - Chemical Physics Letters
JF - Chemical Physics Letters
IS - 1-2
ER -