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Comparison of Nonlinear Optical Properties of 1,3-substituted Squaraic Derivatives by ab initio and Semiempirical Method
Wang Chuanming,Bei Fengli,Yang Xujie,Wang Xin
Author NameAffiliation
Wang Chuanming 1,3-取代方酸衍生物非线性光学性质的从头算和半经验方法的比较研究 
Bei Fengli Materials Chemistry LaboratoryNanjing University of Science and TechnologyNanjing 210094 
Yang Xujie Materials Chemistry LaboratoryNanjing University of Science and TechnologyNanjing 210094 
Wang Xin Materials Chemistry LaboratoryNanjing University of Science and TechnologyNanjing 210094 
Abstract:
The structures of 1,3-substituted squaraine derivatives Sq1 ~ Sq12 were fully optimized by ab initio HF method with 6-31G* basis set level,and the electronic structures of Sq1 ~ Sq12 were also calculated. Based on the optimized structures,the electronic spectra were obtained by the CIS / 6-31G* method,which suggested that the max absorption wavelength mainly resulted from the electronic transition from HOMO to LUMO. The second nonlinear optical coefficients(β0)were calculated using ab initio CPHF method at 6-31G* basis set level and FF / AM1,FF / PM3,FF / MNDO,FF / MINDO3 methods. A systematic comparison between the results was carried out. It indicated that the second nonlinear optical coefficients were affected dramatically by the properties of five-membered hetero-rings. β0 can be enhanced by introducing pyrrole,thiazole and oxazole. The position of five-membered rings containing two heteroatoms which were connected with four-membered squaraine rings also affected β0 .
Key words:  Squaraine,Second-order nonlinear optical coefficient,CPHF method,Finite field method
FundProject:
1,3-取代方酸衍生物非线性光学性质的从头算和半经验方法的比较研究
王传明,卑凤利,杨绪杰,汪信*
摘要:
利用从头算HF方法在6-31G*基组水平下,全优化计算了1,3-取代方酸衍生物体系Sq1~Sq12的分子几何和优化构型下的电子结构.以优化后的构型为基础,应用CIS/6-31G*方法计算了电子光谱.同时应用从头算CPHF/6-31G方法和半经验FF/AM1、 FF/PM3、 FF/MNDO有限场方法计算了分子的二阶非线性光学系数,并对这四种计算方法的结果进行了系统的比较.结果表明, 1,3-取代方酸衍生物的二阶非线性光学系数(β0)受五员杂环的影响较大,引入吡咯、噻唑和口恶唑五员杂环能提高其β0,含两个杂原子的五员环与方酸碳四员环相连的位置对β0也有很大的影响.
关键词:  方酸  二阶非线性光学系数  CPHF方法  有限场方法
DOI:10.1088/1674-0068/18/1/33-38
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