Quantum chemical perspective of efficient NLO materials based on dipolar trans-tetraammineruthenium (II) complexes with pyridinium and thiocyanate ligands: First theoretical framework

CORC > 新疆理化技术研究所 > 中国科学院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

	Quantum chemical perspective of efficient NLO materials based on dipolar trans-tetraammineruthenium (II) complexes with pyridinium and thiocyanate ligands: First theoretical framework
	Janjua, Muhammad Ramzan Saeed Ashraf; Jamil, Saba; Ahmad, Tauqeer; Yang, Zhihua; Mahmood, Asif; Pan, Shilie
刊名	COMPUTATIONAL AND THEORETICAL CHEMISTRY
	2014
卷号	1033 期号:4 页码:6-13
关键词	Tetraammineruthenium Acceptor CAM-B3LYP Hyperpolarizability NLO
ISSN号	2210-271X
英文摘要	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.
收录类别	SCI
WOS记录号	WOS:000334003300002
公开日期	2014-11-11
内容类型	期刊论文
源URL	[http://ir.xjipc.cas.cn/handle/365002/3796]
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	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
推荐引用方式 GB/T 7714	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.
APA	Janjua, Muhammad Ramzan Saeed Ashraf,Jamil, Saba,Ahmad, Tauqeer,Yang, Zhihua,Mahmood, Asif,&Pan, Shilie.(2014).Quantum chemical perspective of efficient NLO materials based on dipolar trans-tetraammineruthenium (II) complexes with pyridinium and thiocyanate ligands: First theoretical framework.COMPUTATIONAL AND THEORETICAL CHEMISTRY,1033(4),6-13.
MLA	Janjua, Muhammad Ramzan Saeed Ashraf,et al."Quantum chemical perspective of efficient NLO materials based on dipolar trans-tetraammineruthenium (II) complexes with pyridinium and thiocyanate ligands: First theoretical framework".COMPUTATIONAL AND THEORETICAL CHEMISTRY 1033.4(2014):6-13.