摘要
使用密度泛函理论在B3LYP/6-31+G*水平上对吡唑啉-噁二唑类(A1～A10)10个分子进行几何构型优化,在此基础上进行自然界轨道电荷分析,采用TD-DFT(TDB3LYP/6-31+G*)计算电子吸收光谱,有限场FF方法(B3LYP/6-31++G**)计算二阶非线性光学性质?0.计算结果表明,此类分子的?0值为104数量级个原子单位(10-28 esu),具有良好的非线性光学性能.在A2分子的单侧引入基团均使最大吸收波长红移,增大分子的二阶非线性光学性质.
Ten pyrazolin-oxadiazole molecules were optimized with density functional theory at B3LYP/6-31＋G＊ level.On the basis of the optimized structure,natural bond orbital charge analysis were carried out,and electronic absorption spectrum and the second-order nonlinear optical properties β0 were calculated with TD-DFT（TDB3LYP/6-31＋G＊） and FF method（B3LYP/6-31＋＋G＊＊）,respectively.The results indicated that these molecules had good nonlinear optical properties with 104 order of magnitude a.u.（10-28 esu） of β0 value.On the basis of A2 molecule,one-sided introduction of group made the maximum absorption wavelength red-shifted,and enlarged their second-order nonlinear optical properties.
出处
《化学学报》
SCIE
CAS
CSCD
北大核心
2011年第24期2908-2914,共7页
Acta Chimica Sinica
基金
国家自然科学基金(No.50973076)
四川省科技计划项目(No.2010JY0041)
四川师范大学科研基金(09ZDL03)资助项目
关键词
吡唑啉
噁二唑
电子吸收光谱
非线性光学性质
密度泛函理论
pyrazoline
oxadiazole
electronic absorption spectrum
nonlinear optical property
density functional theory
