Spectroscopic and computational studies on self-assembly complexes of bis(pyrrol-2-ylmethyleneamine) ligands linked by alkyl spacers with Cu(II)

doi:10.1002/jrs.1670

CORC > 化学研究所 > 中国科学院化学研究所

	Spectroscopic and computational studies on self-assembly complexes of bis(pyrrol-2-ylmethyleneamine) ligands linked by alkyl spacers with Cu(II)
	Li, Wei ; Wang, Yibo ; Yang, Lanying ; Szeghalmi, Adriana ; Ye, Yong ; Ma, Jinshi ; Luo, Mingdao ; Hu, Ji-ming ; Kiefer, Wolfgang
刊名	JOURNAL OF RAMAN SPECTROSCOPY
	2007-05-01
卷号	38 期号:5 页码:483-495
关键词	Bis(Pyrrol-2-ylmethyleneamine) Copper(Ii) Vibrational Spectra Density Functional Theory
ISSN号	0377-0486
DOI	10.1002/jrs.1670
英文摘要	Bis(pyrrol-2-ylmethyleneamine) ligands and their mononuclear monomeric and dinuclear dimeric self-assembly complexes with Cu(II) were investigated by means of IR and Raman spectroscopies and density functional theory. The ground-state geometries were calculated by using the Becke-Lee-Yang-Parr composite exchange-correlation functional (B3LYP) and a combined basis set (LanL2DZ for Cu; 6-31G(d) for C, H, N), and they were compared with the single-crystal X-ray diffraction (XRD) structures. The DFT-calculated Cu-N bond lengths are generally higher by 0.001-0.040 A than those determined through XRD. The vibrational spectra were also calculated at the same level of theory for the optimized geometries. The calculated wavenumbers, were scaled by a uniform scaling factor and compared with the experimental fundamentals. The predicted spectra are in good agreement with the experimental ones with the deviations generally less than 30 cm(-1). In comparison with the spectra of the ligands, the coordination effect shifts the upsilon(C=N) wavenumber by about 50 cm(-1) toward a lower value. Because of the weak intermolecular C-H... Cu hydrogen bond, the Cu-N stretching mode is shifted toward a lower wavenumber. Copyright (C) 2006 John Wiley & Sons, Ltd.
语种	英语
出版者	JOHN WILEY & SONS LTD
WOS记录号	WOS:000246168800002
内容类型	期刊论文
源URL	[http://ir.iccas.ac.cn/handle/121111/62289]
专题	中国科学院化学研究所
通讯作者	Hu, Ji-ming
作者单位	1.Wuhan Univ, Coll Chem & Mol Sci, Wuhan 430072, Peoples R China 2.Wuhan Univ Sci & Engn, Dept Chem Engn, Wuhan 430073, Peoples R China 3.Guizhou Univ, Dept Chem, Guiyang 550025, Guizhou, Peoples R China 4.Chinese Acad Sci, Inst Chem, CAS Key Lab Photochem, Beijing 100080, Peoples R China 5.Univ Wurzburg, Inst Phys Chem, D-97074 Wurzburg, Germany
推荐引用方式 GB/T 7714	Li, Wei,Wang, Yibo,Yang, Lanying,et al. Spectroscopic and computational studies on self-assembly complexes of bis(pyrrol-2-ylmethyleneamine) ligands linked by alkyl spacers with Cu(II)[J]. JOURNAL OF RAMAN SPECTROSCOPY,2007,38(5):483-495.
APA	Li, Wei.,Wang, Yibo.,Yang, Lanying.,Szeghalmi, Adriana.,Ye, Yong.,...&Kiefer, Wolfgang.(2007).Spectroscopic and computational studies on self-assembly complexes of bis(pyrrol-2-ylmethyleneamine) ligands linked by alkyl spacers with Cu(II).JOURNAL OF RAMAN SPECTROSCOPY,38(5),483-495.
MLA	Li, Wei,et al."Spectroscopic and computational studies on self-assembly complexes of bis(pyrrol-2-ylmethyleneamine) ligands linked by alkyl spacers with Cu(II)".JOURNAL OF RAMAN SPECTROSCOPY 38.5(2007):483-495.