丁酰化甲壳低聚糖化学结构的量子化学计算

Quantum Chemistry Calculation for the Chemical Structure of Butyryl-chitooligosaccharide

利用Gaussian98程序,采用量子化学从头算STO-3G对丁酰化甲壳低聚糖的可能的结构构型进行了全参数优化,并计算出丁酰化甲壳低聚糖各异构体的能量。在此基础上比较了各异构体的稳定性。

Using Gaussian 98 programme, all parameters of the possible isomers ot butyryl-chitooligosaccharide were optimized via STO-3G method, and the energy of the possible isomers of butyryl-chitooligosaccharide were also calculated. Based on the theoretical calculation results, the stability of the isomers was compared.