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《China Surfactant Detergent & Cosmetics》 2002-03
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Studies on the correlation between structure and properties of surfactant

LUO Ming dao 1,YAN Xiao ci 1,ZHANG Gao yong 1,2 (1 Department of Chemistry,Wuhan University,Wuhan 430072,China;2 China Research Institute of Daily Chemical Industry,Taiyuan 030001,China)  
The orbital energies,Δ fH m ? and bend energies of the molecules [C 12 H 25 N(CH 3) 2(CH 2) sN(CH 3) 2C 12 H 25 ] 2+ (GM 2+ )(s=2~12)were obtained.The calculated results show that:as the S increases,E HOMO and E LUMO increase,and ΔE(E LUMO -E HOMO )increase,too.It is found that the difference Δ(Δ fH m ?)of Δ fH m ?(AM1)for GM 2+ calculated by AM1 and Δ fH m ?(SUM)the sum of bond energies methods increases speedily when s increases,which relates to the average bond length C-C of the C-C bonds between two N + of the polar head group of GM 2+ .The correlation coefficient of the Δ(Δ fH m ?)and the C-C is 0 945.The relation between the bend energy and the ΔG mic formed micelle are discussed.
【CateGory Index】: TQ423
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