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题名: Quantum chemical perspective of efficient NLO materials based on dipolar trans-tetraammineruthenium (II) complexes with pyridinium and thiocyanate ligands: First theoretical framework
作者: Janjua, Muhammad Ramzan Saeed Ashraf; Jamil, Saba; Ahmad, Tauqeer; Yang, Zhihua; Mahmood, Asif; Pan, Shilie
关键词: Tetraammineruthenium ; Acceptor ; CAM-B3LYP ; Hyperpolarizability ; NLO
刊名: COMPUTATIONAL AND THEORETICAL CHEMISTRY
发表日期: 2014
DOI: 10.1016/j.comptc.2014.01.031
卷: 1033, 期:4, 页:6-13
收录类别: SCI
摘要: In this research work non-linear optical (NLO) properties of dipolar trans-tetraammineruthenium (II) complexes with pyridinium and thiocyanate ligands have been calculated by using density functional theory (DFT). For reference systems, four functionals B3LYP, PBEO, BHandHLYP and CAM-B3LYP were employed to select the best functional to study designed compounds on the basis of similarity between calculated and experimental results. The calculated static hyperpolarizabilities were found to be strongly functional dependent. The results from CAM-B3LYP seem to be more reliable when compared to the available experimental data. Thus, new compounds have been theoretically designed by the substitution of electron withdrawing atom/groups as acceptor on reference systems. All the designed compounds display intense band due to metal-to-ligand charge transfer (MLCT). The second-order polarizability has shown a remarkable increase on substitution of strong electron withdrawing atom/groups as an acceptor. The second-order polarizability of all the designed systems was high calculated to be 185 x 10(-30) to 842 x 10(-30) esu.
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内容类型: 期刊论文
URI标识: http://ir.xjipc.cas.cn/handle/365002/3796
Appears in Collections:中国科学院特殊环境功能材料与器件重点试验室_期刊论文

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作者单位: Xinjiang Tech Inst Phys & Chem CAS, Key Lab Funct Mat & Devices Special Environm CAS, Xinjiang Key Lab Elect Informat Mat & Devices, Urumqi 830011, Peoples R China;Univ Sargodha, Dept Chem, Sargodha, Pakistan

Recommended Citation:
Janjua, Muhammad Ramzan Saeed Ashraf,Jamil, Saba,Ahmad, Tauqeer,et al. Quantum chemical perspective of efficient NLO materials based on dipolar trans-tetraammineruthenium (II) complexes with pyridinium and thiocyanate ligands: First theoretical framework[J]. COMPUTATIONAL AND THEORETICAL CHEMISTRY,2014,1033(4):6-13.
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文件名: Quantum chemical perspective of efficient NLO materials based on dipolar trans-tetraammineruthenium (II) complexes with pyridinium and thiocyanate ligands First theoretical framework.pdf
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