Solvent-Dependent Non-Linear Optical Properties of 5,5′-Disubstituted-2,2′-bipyridine Complexes of Ruthenium(II): A Quantum Chemical Perspective

被引：68
|
作者：
Janjua, Muhammad Ramzan Saeed Ashraf [1 ,2 ]
Jamil, Saba [3 ]
Mahmood, Asif [2 ]
Zafar, Atifa [2 ]
Haroon, Muhammad [2 ]
Bhatti, Haq Nawaz [3 ]
机构：
[1] Chinese Acad Sci, Xinjiang Key Lab Elect Informat Mat & Devices, Xinjiang Tech Inst Phys & Chem, Urumqi 830011, Peoples R China
[2] Univ Sargodha, Dept Chem, Sargodha, Pakistan
[3] Univ Agr Faisalabad, Dept Chem, Environm & Mat Chem Lab, Faisalabad 38040, Pakistan
来源：
AUSTRALIAN JOURNAL OF CHEMISTRY | 2015年 / 68卷 / 10期
基金：
中国国家自然科学基金;
关键词：
SUBSTITUTED HEXAMOLYBDATES; 1ST HYPERPOLARIZABILITIES; MOLECULAR-INTERACTIONS; 2ND; POLARIZABILITIES; PREDICTION; DESIGN;
D O I：
10.1071/CH14736
中图分类号：
O6 [化学];
学科分类号：
0703 ;
摘要：
In this research article, we reported solvent effects on non-linear optical (NLO) properties of 5,5'-disubstituted-2,2'-bipyridine complexes of ruthenium. The polarizability (alpha) and hyperpolarizability (beta) were calculated in the gas phase. Benzene (epsilon (dielectric constant) = 2.3), THF (epsilon = 7.52), dichloromethane (epsilon = 8.93), acetone (epsilon = 21.01), methanol (epsilon = 33.00), and water (epsilon = 80.10) were used by density functional theory. These solvents cover a wide range of polarities. The results of theoretical investigation showed that the non-linear optical properties were significantly increased with the increase in solvent polarity. The results of this study also showed that similarly to structural modifications, polarity of the medium may play a significant role in modulating the NLO properties.
引用
收藏
页码：1502 / 1507
页数：6
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