Theoretical Study on NLO Properties of TTF+·-π Conjugated Bridge-verdazyl Cation Diradicals

doi:10.6023/A1109231

Acta Chimica Sinica ›› 2012, Vol. 70 ›› Issue (02): 107-113.DOI: 10.6023/A1109231 Next Articles

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TTF^+·-π 共轭桥-6-氧四联氮阳离子双自由基NLO性质的理论研究

李灼, 杜晓凤, 麻娜娜, 孙世玲, 仇永清

东北师范大学化学学院功能材料化学研究所长春 130024

投稿日期:2011-09-23 修回日期:2011-11-29 发布日期:2012-02-25
通讯作者: 仇永清 E-mail:qiuyq466@nenu.edu.cn
基金资助:
国家自然科学基金(No.20873017);吉林省自然科学基金(No.20101154)资助项目

Theoretical Study on NLO Properties of TTF^+·-π Conjugated Bridge-verdazyl Cation Diradicals

Li Zhuo, Du Xiaofeng, Ma Nana, Sun Shiling, Qiu Yongqing

Institute of Functional Material Chemistry, Faculty of Chemistry, Northeast Normal University, Changchun 130024

Received:2011-09-23 Revised:2011-11-29 Published:2012-02-25
Supported by:
Project supported by the National Natural Science Foundation of China (No.20873017);and the Natural Science Foundation of Jilin Province (No.20101154).

The stabilities, polarizabilities α_s and the first hyperpolarizabilities β_tot for a series of TTF^+·-π conjugated bridge-verdazyl cation diradicals were investigated by using the UPBE1PBE method combined with the finite field (FF) approach. The results indicate that introducing conjugated bridges to TTF^+·- verdazyl cation diradicals results in the conjugation of systems increasing, and then the α_s and β_tot values increasing (except for the β_tot value of system 2S). The spin multiplicity and conformation both have influence on polarizability and the first hyperpolarizability. The polarizabilities of all systems decrease when the diradical systems change from singlet into triplet, while the first hyperpolarizabilities increase obviously. Taking the system 2 for example, the α_s and β_tot values change slightly with conformation in singlet, while the α_s and β_tot values decrease with increasing of the dihedral angle θ₁ and θ₂ in triplet.

Key words: diradical system, spin multiplicity, NLO property, UPBE1PBE method

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Li Zhuo, Du Xiaofeng, Ma Nana, Sun Shiling, Qiu Yongqing. Theoretical Study on NLO Properties of TTF^+·-π Conjugated Bridge-verdazyl Cation Diradicals[J]. Acta Chimica Sinica, 2012, 70(02): 107-113.

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TTF^+·-π 共轭桥-6-氧四联氮阳离子双自由基NLO性质的理论研究

Theoretical Study on NLO Properties of TTF^+·-π Conjugated Bridge-verdazyl Cation Diradicals

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TTF+·-π 共轭桥-6-氧四联氮阳离子双自由基NLO性质的理论研究

Theoretical Study on NLO Properties of TTF+·-π Conjugated Bridge-verdazyl Cation Diradicals

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Abstract

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TTF^+·-π 共轭桥-6-氧四联氮阳离子双自由基NLO性质的理论研究

Theoretical Study on NLO Properties of TTF^+·-π Conjugated Bridge-verdazyl Cation Diradicals