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A theoretical investigation of the AlC2H4 complex

✍ Scribed by Jiali Gao; Martin Karplus

Publisher
Elsevier Science
Year
1990
Tongue
English
Weight
429 KB
Volume
169
Category
Article
ISSN
0009-2614

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✦ Synopsis

The structure and bonding of the Al&H4 radical complex and its positive and negative ions have been characterized by ab initio molecular orbital methods. It is found that electron correlation is csscntial to the binding. A symmetric n-complex between Al atom and CzH4 is the global minimum for AI&H4 with a binding enthalpy of 12 kcal/mol at the UMP4SDTQ/6-31 +G(d) level. The complexation energies for the ionic species are predicted to be 12.8 and 25.4 kcal/mol for C,H,AI+ and C,HIAI-, respectively. The trends m structural change mirror the correlation energy differences of the three systems. The computed CC bond lengthening of 0.07 A for the 2B2 ground state ofthe AICIHS radical, relatwe toC*H,, is in accord with the estimated increase of 0.12 i 0.02 A based on the IR spectrum.

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