摘要
在 ZINDO方法基础上 ,按完全态求和 ( SOS)公式编制程序并计算了第一超极化率 β,研究了巴比妥酸系列衍生物分子的结构、光谱和第一超极化率β( -2ω,ω,ω) ,β( 0 ,0 ,0 ) .考察了给体、桥和受体的变化、D-π-A结构及 D-A-D结构和 D-A结构对 β的影响 ,设计了一系列有实际应用价值的热稳定性好 。
On the basis of ZINDO, according to the sum over state expression, we designed the program for calculating the first hyperpolarizability β . The structures, electron spectra and β (-2ω,ω,ω), β (0,0,0) of a series of babituric acid derivative molecules have been studied. The influence of donor, π conjugated bridge, acceptor, D π A, D A, D A D structures on the β was examined. At last, we designed some molecules with excellent NLO properties and good thermal stability, which have a prospect of practical applications. [WT5HZ]
出处
《高等学校化学学报》
SCIE
EI
CAS
CSCD
北大核心
2000年第12期1892-1895,共4页
Chemical Journal of Chinese Universities
基金
国家自然科学基金! (批准号 :2 9890 2 10
2 9873 0 16)资助
关键词
分子设计
第一超级化率
巴比妥酸衍生物
结构
Nonlinear optical materials
Molecular design
First hyperpolarizability
Babituric acid derivatives
