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Citation: Cai Guo-Qiang, Dong Nan. Ab initio Molecular Orbital on the Acetaldehyde Dimer[J]. Acta Physico-Chimica Sinica, ;1991, 7(03): 270-275. doi: 10.3866/PKU.WHXB19910303 shu

Ab initio Molecular Orbital on the Acetaldehyde Dimer

Cai Guo-Qiang ,
Dong Nan

1.
Department of Chemistry, Zhejiang University, Hangzhou 310027; Department of Chemistry, Hangzhou University, Hangzhou

Received Date: 25 February 1990
Available Online: 15 June 1991

Ab initio molecular orbital calculations were performed on various structures of the acetaldehyde dimer at STO-3G and 6-31G levels. All the fully optimized structures of the dimer are cyclic structures with two C—H…O hydrogen bonds. At 6-31G level, the most stable geometry of the dimer is a symmetric one and the C—H…O hydrogen bonds are composed of hydrogen in—CHO group and carbonyl oxygen. The binding energy is —20.17 kJ·mol~(-1), which is in reasonable agreement with the estimated experimental value of -22.39±0.15 kJ·mol~(-1). The STO-3G basis set underestimates the binding energy and fails to give consistent description of the relative stabilities of various structures of the dimer with the 6-31G basis set.
- Acetaldehyde dimer; Ab initio molecular orbital; Stabllities of structures
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