摘要
利用密度泛函理论(DFT)的方法和Gaussian 03程序软件包研究了烷基酮二聚体(AKD)与乙醇的反应活性.用B3LYP的方法,在6-311G++(d,p)水平上对AKD进行了稳定结构的优化,计算得到了Mulliken电荷分布、能量和前沿分子轨道特征等.结果表明AKD内酯环上C(54)有较高的正电荷,能够与亲核试剂进行反应.并对AKD与乙醇的反应产物进行FTIR表征,验证了理论计算的结果.
The mechanism of the reaction of AKD（alkyl ketene dimer） and ethanol has been investigated using density functional theory（DFT） and Gaussian03 Quantum chemistry Packages.The geometries of AKD were optimized using the B3LYP /6-311G＋＋（d,p）.The Mulliken charge distribution,energy and frontier molecular orbital characteristics were calculated using the same standards.The results show that C（54） of lactone ring has a higher positive charge,which can react with nucleophiles.The reaction products of AKD and ethanol were characterized by FT-IR which could verify the calculation results of Gaussian 03.
出处
《化学学报》
SCIE
CAS
CSCD
北大核心
2011年第23期2796-2800,共5页
Acta Chimica Sinica
基金
国家自然科学基金(No.20976087)资助项目
