中文摘要：

AM1 半实验的方法被用来优化酸衍生物与 glucosyl B15 (系列 B ) 代替了的 barbituric，并且 thiobarbituric 酸衍生物与 glucosyl T15 (seriesT ) 代替了。基于优化结构， INDO/CI 方法被采用计算电子系列。同时，秒顺序非线性光(NLO ) 系数与 sum-over-state (求救) 被计算公式。结果看那 glucosyl 单位的数字什么时候被增加，|barbituric 和 thiobarbituric 酸衍生物的价值两个都被提高，特别为 thiobarbituric 酸衍生物。重复单位的数字什么时候被增加，显示那个非结合的代替的组能也改进材料的 NLO 性质。另外，出现在紫外区域的吸收乐队与 glucosyl 单位的数字的合适的变化历久不渝，并且因而，所有系统的高透明性几乎没被改变，这能被结束。

英文摘要：

AMI semi-empirical method was used to optimize the barbituric acid derivatives substituted with glucosyl B1-5 （series B）, and the thiobarbituric acid derivatives substituted with glucosyl T1-5 （series T）. Based on the optimized structures, INDO/CI method was adopted to calculate the electronic spectra. Meanwhile, the second-order nonlinear optical （NLO） coefficients βμ were calculated with the sum-over-state （SOS） formula. The results show that when the number of glucosyl units was increased, ｜βμ｜ values of the barbituric and thiobarbituric acid derivatives were both enhanced, especially for thiobarbituric acid derivatives. It indicates that non-conjugated substituted group could also improve NLO properties of materials when the number of repeated units was increased. Additionally, the absorption bands appearing in UV area are consistent with the proper change of the number of glucosyl units, and consequently it can be concluded that the high transparencies of all systems were scarcely varied.