Acta Phys. -Chim. Sin. ›› 1995, Vol. 11 ›› Issue (07): 627-631.doi: 10.3866/PKU.WHXB19950712
• ARTICLE •
Li Yong,Zheng Yan-Zhao,Guo Jin-Liang,Song Xin-Qi
The equilibrium molecular geometries of four different conformations and energy barriers of all possible conformational interconversion paths were calculated for 25,26, 27, 28-tetrahydroxycalixarene 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.
Equilibrium molecular geometry,
Li Yong,Zheng Yan-Zhao,Guo Jin-Liang,Song Xin-Qi. CNDO/2 Studies on the Mechanism of Conformational Interconversion of Calixarene[J].Acta Phys. -Chim. Sin., 1995, 11(07): 627-631.
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