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Theoretical Studies on Structures and Spectroscopic Properties of Self-Assembled Bis(2,4,8,10-tetramethyl-9-methoxycarbonylethyldipyrrin-3-yl)methane with Co(II)
Li, Wei1; Yang, Feng1; Wang, Zengdong1; Hu, Jiming2; Ma, Jinshi3
2009-04-09
Source PublicationJOURNAL OF PHYSICAL CHEMISTRY A
ISSN1089-5639
Volume113Issue:14Pages:3375-3381
AbstractWe report a combined experimental and computational study of the large self-assembly complex (CoL)(2) [L= bis(2,4,8,10-tetramethyl-9-methoxycarbonylethyldipyrrin-3-yl)methane] containing 172 atoms. An extensive density functional theory (DFT) and time-dependent DFT study of this complex in gas phase and in CH(2)Cl(2) solution was performed, investigating the effect of substitutions of methyl and methyl propionate on the electronic structure and optical properties of this complex. The calculated IR and Raman spectra are in excellent agreement with the experiment, thus allowing a detailed assignment of the vibrational absorption bands. Comparing the vibrational spectrum of (CoL)(2) With that of (ZnL')(2) [L' = bis(2,4-dimethyldipyrrin-3-yl)methane], the substitution of methyl on the C(beta) atom results in sizable shifts on the same modes; particularly in the case of mode upsilon(C(beta)-C(beta)), the shift is more than 20 cm(-1). The lowest 70 singlet-singlet spin-allowed excited states were taken into account for the calculation by TDDFT in gas phase and PCM-TDDFT in CH(2)Cl(2) solution. Theoretical calculations provide a good description on positions of the two band maximums in observed spectrum but predict a contrary relatively intensity for these two bands. In the UV-vis absorption spectrum of (CoL)2 complex, the band maximum at 525.5 nm is mainly attributed to the pi-->pi* transition. The band maximum at 488.1 nm is originated from metal-ligand charge-transfer (MLCT) transition mixed with interligand pi-->pi* transition.
DOI10.1021/jp808793s
Indexed BySCI
Language英语
WOS IDWOS:000264805500010
PublisherAMER CHEMICAL SOC
Citation statistics
Cited Times:13[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.iccas.ac.cn/handle/121111/68252
Collection中国科学院化学研究所
Corresponding AuthorLi, Wei
Affiliation1.Wuhan Univ Sci & Engn, Dept Chem Engn, Wuhan 430073, Peoples R China
2.Wuhan Univ, Coll Chem & Mol Sci, Wuhan 430072, Peoples R China
3.Chinese Acad Sci, Inst Chem, Key Lab Photochem, Beijing 100080, Peoples R China
Recommended Citation
GB/T 7714
Li, Wei,Yang, Feng,Wang, Zengdong,et al. Theoretical Studies on Structures and Spectroscopic Properties of Self-Assembled Bis(2,4,8,10-tetramethyl-9-methoxycarbonylethyldipyrrin-3-yl)methane with Co(II)[J]. JOURNAL OF PHYSICAL CHEMISTRY A,2009,113(14):3375-3381.
APA Li, Wei,Yang, Feng,Wang, Zengdong,Hu, Jiming,&Ma, Jinshi.(2009).Theoretical Studies on Structures and Spectroscopic Properties of Self-Assembled Bis(2,4,8,10-tetramethyl-9-methoxycarbonylethyldipyrrin-3-yl)methane with Co(II).JOURNAL OF PHYSICAL CHEMISTRY A,113(14),3375-3381.
MLA Li, Wei,et al."Theoretical Studies on Structures and Spectroscopic Properties of Self-Assembled Bis(2,4,8,10-tetramethyl-9-methoxycarbonylethyldipyrrin-3-yl)methane with Co(II)".JOURNAL OF PHYSICAL CHEMISTRY A 113.14(2009):3375-3381.
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