卟啉-碳硼烷-硼亚甲基二吡咯三元化合物二阶非线性光学性质的理论研究
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摘要
采用密度泛函理论(DFT)方法对卟啉-碳硼烷-硼亚甲基二吡咯(BODIPY)三元化合物的几何结构、吸收光谱及二阶非线性光学(NLO)特性进行计算分析.结果表明,V型化合物的静态第一超极化率(βtot)大于相应直线型化合物,且延长共轭链可提高体系的βtot.分析体系的电子密度差分图得出,化合物氧化还原态的电荷转移方式与本征态相比发生了改变,从而使其二阶NLO性质发生明显变化.含频第一超极化率计算结果表明,在一定范围内频率对化合物有较小的色散效应.因此,通过延长二维化合物的共轭链及氧化还原反应,可以有效调控其二阶NLO响应.
The calculations of geometric structures,electronic absorption spectra,second-order nonlinear optical(NLO) properties of porphyrin-o-carborane-boron-dipyrromethene(BODIPY) triad were carried out by density functional theory(DFT). The results show that the static first hyperpolarizability(βtot) of the V-shaped compound is larger than that of the linear-shaped compound,and the βtotvalues can be enhanced by extendingπ-conjugate bridge. The analysis of electron density difference maps can be seen that the charge transfer pattern of the oxidized/reduced species have changed,which lead to the second-order NLO properties have significantly varied. The investigation of the frequency-dependent first hyperpolarizability shown that less dispersion effect at restrictive frequency region for all of the compounds. Therefore,second-order NLO properties can be effectively modulated by extending π-conjugate bridge and oxidized/reduced reactions.
The calculations of geometric structures,electronic absorption spectra,second-order nonlinear optical(NLO) properties of porphyrin-o-carborane-boron-dipyrromethene(BODIPY) triad were carried out by density functional theory(DFT). The results show that the static first hyperpolarizability(βtot) of the V-shaped compound is larger than that of the linear-shaped compound,and the βtotvalues can be enhanced by extendingπ-conjugate bridge. The analysis of electron density difference maps can be seen that the charge transfer pattern of the oxidized/reduced species have changed,which lead to the second-order NLO properties have significantly varied. The investigation of the frequency-dependent first hyperpolarizability shown that less dispersion effect at restrictive frequency region for all of the compounds. Therefore,second-order NLO properties can be effectively modulated by extending π-conjugate bridge and oxidized/reduced reactions.
引文
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[5] Yu Y. Z,Cao J. P.,Xu Y.,Chem. Res. Chinese Universities,2019,35(1),1—4
[6] Zhang F. Y.,Xu H. L.,Su Z. M.,Org. Electron.,2018,57,68—73
[7] Amudha K.,Latha Mageshwari P. S.,Mohan Kumar R.,Umarani P. R.,Mater. Lett.,2018,223,33—36
[8] Wu J.,Wang H. Q.,Liu X. Y.,Shi Z. Y.,Qiu Y. Q.,Chem. J. Chinese Universities,2018,39(7),1490—1496(吴娟,王洪强,刘晓云,史志圆,仇永清.高等学校化学学报,2018,39(7),1490—1496)
[9] Li X.,Wang H. Y.,Wang H. Q.,Ye J. T.,Qiu Y. Q.,Chem. J. Chinese Universities,2018,39(10),2221—2229(李想,王慧莹,王洪强,叶近婷,仇永清.高等学校化学学报,2018,39(10),2221—2229)
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[16] Bharati M. S. S.,Bhattacharya S.,Suman Krishna J. V.,Giribabu L.,Venugopal Rao S.,Opt. Laser Technol.,2018,108,418—425
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[22] Filarowski A.,Lopatkova M.,Lipkowski P.,Van der Auweraer M.,Leen V.,Dehaen W.,J. Phys. Chem. B,2015,119(6),2576—2584
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[26] Ma N. N.,Liu C. G.,Qiu Y. Q.,Sun S. L.,Su Z. M.,J. Comput. Chem.,2012,33,211—219
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[29] Becke A. D.,J. Chem. Phys.,1993,98(7),5648—5652
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