Electronic Absorption Spectra and Nonlinear Optical Properties of Ruthenium Acetylide Complexes: A DFT Study Toward the Designing of New High NLO Response Compounds
文献类型：期刊论文
| 作者 | Janjua, Muhammad Ramzan Saeed Ashraf; Mahmood, Asif; Nazar, Muhammad Faizan; Yang, Zhihua ; Pan, Shilie
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| 刊名 | ACTA CHIMICA SLOVENICA
 |
| 出版日期 | 2014 |
| 卷号 | 61期号:2页码:382-390 |
| 关键词 | Ruthenium acetylide density functional theory (DFT) Non-linear optics |
| ISSN号 | 1318-0207 |
| 英文摘要 | In this study we have used density functional theory (DFT) to calculate nonlinear optical properties and simulate the UV-VIS absorption spectra of ruthenium acetylide complexes. Among the studied systems, system 4 has shown highest non-linear optical properties (alpha = 72.92 x 10(-24)esu and beta = 76.32 x 10(-30)esu). New compounds have been theoretically designed by the extension of conjugation length and substitution of electron withdrawing atom/groups as acceptor on system 4. All designed compounds show intense band due to metal-to-ligand charge transfer (MLCT). Second-order polarizability of new design compounds was remarkably high as compared to system 4 (123.35 x 10(-30) to 360.23 x 10(-30)esu). Effect of acceptors was more prominent than pi-spacers. Results of theoretical investigation indicate that all systems should be excellent non-linear optical materials. |
| 收录类别 | SCI |
| WOS记录号 | WOS:000336963700021 |
| 公开日期 | 2014-11-11 |
| 源URL | [http://ir.xjipc.cas.cn/handle/365002/3821]  |
| 专题 | 新疆理化技术研究所_中国科学院特殊环境功能材料与器件重点试验室 新疆理化技术研究所_材料物理与化学研究室 |
| 作者单位 | Chinese Acad Sci, Key Lab Funct Mat & Devices Special Environm, Xinjiang Tech Inst Phys & Chem, Xinjiang Key Lab Elect Informat Mat & Devices, Urumqi 830011, Peoples R China;Univ Sargodha, Dept Chem, Sargodha, Pakistan;Univ Gujrat, Dept Chem, Gujrat, Pakistan |
| 推荐引用方式 GB/T 7714 | Janjua, Muhammad Ramzan Saeed Ashraf,Mahmood, Asif,Nazar, Muhammad Faizan,et al. Electronic Absorption Spectra and Nonlinear Optical Properties of Ruthenium Acetylide Complexes: A DFT Study Toward the Designing of New High NLO Response Compounds[J]. ACTA CHIMICA SLOVENICA,2014,61(2):382-390. |
| APA | Janjua, Muhammad Ramzan Saeed Ashraf,Mahmood, Asif,Nazar, Muhammad Faizan,Yang, Zhihua,&Pan, Shilie.(2014).Electronic Absorption Spectra and Nonlinear Optical Properties of Ruthenium Acetylide Complexes: A DFT Study Toward the Designing of New High NLO Response Compounds.ACTA CHIMICA SLOVENICA,61(2),382-390. |
| MLA | Janjua, Muhammad Ramzan Saeed Ashraf,et al."Electronic Absorption Spectra and Nonlinear Optical Properties of Ruthenium Acetylide Complexes: A DFT Study Toward the Designing of New High NLO Response Compounds".ACTA CHIMICA SLOVENICA 61.2(2014):382-390. |
入库方式： OAI收割
来源：新疆理化技术研究所
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