Theoretical Studies on Electronic Structures and Spectroscopic Properties of [Ru(Htcterpy)X3]3-[X=NCS, CN, Cl]

Chem. J. Chinese Universities

• 研究论文 • Previous Articles Next Articles

Theoretical Studies on Electronic Structures and Spectroscopic Properties of [Ru(Htcterpy)X₃]^3-[X=NCS, CN, Cl]

LI Ming-Xia^1,2, ZHOU Xin¹, PAN Qing-Jiang², ZHANG Hong-Xing¹*, FU Hong-Gang², SUN Chia-Chung¹

1. State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun 130021, China;
2. School of Chemistry and Materials Science, Heilongjiang University, Harbin 150080, China

Received:2006-12-12 Revised:1900-01-01 Online:2007-12-10 Published:2007-12-10
Contact: ZHANG Hong-Xing

Abstract

Abstract: The ground-structures of [Ru(Htcterpy)X₃]^3-[X=NCS(1), CN(2), Cl(3), tcterpy=4,4',4"-tricarboxy-2,2:6',2"-terpyridine,] are optimized by DFT method(B3LYP). The calculated geometry parameters are in agreement with the experimental values. Absorption spectra in gas phase and in solutions(ethanol and water) are predicted at the TD-DFT/B3LYP level. The solvent effects are seriously considered by using the conductor-like polarizable continuum model(CPCM). For complexes 1—3, in gas phase and solution, the low-energy absorptions have a mixed MLCT/LLCT character, whereas the high-energy absorption are attributed to the intra-ligand π→π* charge transfer transitions. Our calculations reveal the blue-shift of the absorption spectra in solution with respect to those in gas phase, agreeing with experimental observations.

Key words: Ruthenium complex, Charge transfer, Absorption spectra, DFT, TD-DFT

CLC Number:

O641

TrendMD:

LI Ming-Xia^1,2, ZHOU Xin¹, PAN Qing-Jiang², ZHANG Hong-Xing¹*, FU Hong-Gang², SUN Chia-Chung¹. Theoretical Studies on Electronic Structures and Spectroscopic Properties of [Ru(Htcterpy)X₃]^3-[X=NCS, CN, Cl][J]. Chem. J. Chinese Universities, doi: .

References

Related Articles 15

[1]	HE Hongrui, XIA Wensheng, ZHANG Qinghong, WAN Huilin. Density-functional Theoretical Study on the Interaction of Indium Oxyhydroxide Clusters with Carbon Dioxide and Methane [J]. Chem. J. Chinese Universities, 2022, 43(8): 20220196.
[2]	WANG Yuanyue, AN Suosuo, ZHENG Xuming, ZHAO Yanying. Spectroscopic and Theoretical Studies on 5-Mercapto-1，3，4-thiadiazole-2-thione Microsolvation Clusters [J]. Chem. J. Chinese Universities, 2022, 43(10): 20220354.
[3]	YING Fuming, JI Chenru, SU Peifeng, WU Wei. λ-DFCAS： A Hybrid Density Functional Complete Active Space Self Consistent Field Method [J]. Chem. J. Chinese Universities, 2021, 42(7): 2218.
[4]	CHENG Xiao, K BORA Debajeet, GLANS Per⁃Anders, GUO Jinghua, LUO Yi. An In-depth Theoretical Study of Ligand Field and Charge Transfer Effects on Co²⁺_2pL_2，3-edges X-ray Absorption Spectra [J]. Chem. J. Chinese Universities, 2021, 42(7): 2197.
[5]	CHANG Hui, YAO Shuangquan, HAN Wenjia, KANG Xiena, ZHANG Li, LI Xinping, ZHANG Zhao. Highly Solvatochromic Terpyridine Compounds for Identification of Butanol Isomers [J]. Chem. J. Chinese Universities, 2021, 42(3): 902.
[6]	WANG Linshuo, LI Kunjie, LIU Yumin, ZHAO Ruihong, LI Qing, QIAN Xin, ZHANG Fan, XUE Zhiwei. Theoretical Studies of Triphenyl-s-triazine Groups Regulating Photoelectric Properties of Sensitizing Dyes^† [J]. Chem. J. Chinese Universities, 2020, 41(7): 1653.
[7]	HUANG Yunshuai, YANG Ni, WU Zehong, WU Si. Ruthenium Complexes with Photoresponsive Coordination Bonds for Light-controlled Surface Functions ^† [J]. Chem. J. Chinese Universities, 2020, 41(6): 1174.
[8]	CAO Hongyu,MA Zihui,ZHANG Wenqiong,TANG Qian,LI Ruyu,ZHENG Xuefang. Structures and Electronic Absorption Spectra of N/Neo-Confused, Doubly N-Confused and Neo-Confused N-Confused Porphyrin Isomers ^† [J]. Chem. J. Chinese Universities, 2020, 41(2): 341.
[9]	CHEN Danyi, ZHANG Fumei, HE Dan, ZHANG Zimei, ZHONG Fen, WEN Simiaomiao, LIU Qixing, ZHOU Haifeng. Synthesis of Chiral Phenylbenzothiazole Methanol via Transfer Hydrogenation Catalyzed by Ruthenium Complexes^† [J]. Chem. J. Chinese Universities, 2020, 41(10): 2264.
[10]	WEI Xin, DENG Yaoliang, ZHENG Xuming, ZHAO Yanying. Ground Structure and Excited State Proton Transfer Reaction of 2-Aminobenzothiazole [J]. Chem. J. Chinese Universities, 2019, 40(8): 1679.
[11]	CAO Peiming,YOU Jinglin,ZHOU Candong,LU Liming,WANG Jian,WANG Min,DING Yani,XU Yandong. In-situ Studies of Microstructure of CaF₂-Al₂O₃-MgO Electroslag by Raman Spectroscopy and ²⁷Al MAS NMR^† [J]. Chem. J. Chinese Universities, 2019, 40(6): 1242.
[12]	LIU Qiuna,XU Wenwen,LIU Maozhu,WANG Huigang,ZHENG Xuming. Study on Raman Spectroscopy Non-coincidence Effect of Propionic Anhydride C=O Vibration Mode^† [J]. Chem. J. Chinese Universities, 2019, 40(5): 932.
[13]	ZHI Shasha,BAN Ying,XU Zhiguang,XU Xuan. Electron Transport of Metal String Complexes of [MM'M″(dpa)₄(Cl)₂](M=Co, Ni; M',M″=Co, Rh)^† [J]. Chem. J. Chinese Universities, 2019, 40(5): 980.
[14]	ZHOU Xiaofeng,ZHOU Yanbing,TANG Chunmei. Hydrogen Storage Capacity of the Alkaline Earth Metal Mg Exohedral Doped Boron Cage B₄₀M $g 6 †$ [J]. Chem. J. Chinese Universities, 2019, 40(3): 473.
[15]	ZHOU Hegen,JIN Hua,GUO Huirui,LIN Jing,ZHANG Yongfan. Electronic Structures and Optical Properties of Cu-based Semiconductors with Chalcopyrite-type Structure^† [J]. Chem. J. Chinese Universities, 2019, 40(3): 518.

Theoretical Studies on Electronic Structures and Spectroscopic Properties of [Ru(Htcterpy)X₃]^3-[X=NCS, CN, Cl]

PDF (PC)

Knowledge

Abstract

Cite this article

share this article

References

Related Articles 15

Recommended Articles

Metrics

Comments