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Citation: Li Yong, Zheng Yan-Zhao, Guo Jin-Liang, Song Xin-Qi. CNDO/2 Studies on the Mechanism of Conformational Interconversion of Calix[4]arene[J]. Acta Physico-Chimica Sinica, ;1995, 11(07): 627-631. doi: 10.3866/PKU.WHXB19950712 shu

CNDO/2 Studies on the Mechanism of Conformational Interconversion of Calix[4]arene

1.
Department of Chemistry,Tsinghua University,Beijing 100084

Received Date: 12 July 1994
Available Online: 15 July 1995

The equilibrium molecular geometries of four different conformations and energy barriers of all possible conformational interconversion paths were calculated for 25,26, 27, 28-tetrahydroxycalix[4]arene based on CNDO/2 method. The rational mechanism of conformational interconversion was proposed, and a partial cone conformation was suggested as a key intermediate for the interconversion. Some experimental phenomena were well explained by using the mechanism.
- Calix[4]aene,
- Equilibrium molecular geometry,
- Conformational interconversion,
- CNDO/2
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