Structure and vibrational spectra of the thiourea derivative and its complex with Ni(II)

Autor:	Lude Lu, Liming Zhu, Yong Zhang, Zhengfeng Yu, Weiqun Zhou, Xujie Yang
Rok vydání:	2004
Předmět:	chemistry.chemical_compound Crystallography Thiourea chemistry Molecule Crystal structure Fourier transform infrared spectroscopy Triclinic crystal system Benzamide Toluene Spectroscopy Derivative (chemistry)
Zdroj:	Vibrational Spectroscopy. 36:73-78
ISSN:	0924-2031
DOI:	10.1016/j.vibspec.2004.03.002
Popis:	The complex Ni(mtcb) 2 (mtcb = N -(morpholinothiocarbonyl)benzamide) has been synthesized and characterized by elemental analysis, FTIR. The crystal structure was determined by X-ray diffraction analysis. Ni(mtcb) 2 ·(1/2) toluene crystallized is in the triclinic space group P 1 , with Z =2. Unit cell parameters were as a =8.246(4) A, b =11.594(5) A, c =15.712(6) A, α =103.885(5)°, β =97.358(5)°, γ =104.543(4)°, V =1382.9(10) A 3 . Intra-molecular hydrogen bonded interaction have been discussed. DFT (B3LYP) methods have been used as predicted N -(morpholinothiocarbonyl)benzamide molecular structure and vibrational spectra. There is good agreement between theoretical vibrational spectra and FTIR.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::b3d2bff391da9dea65e92898adfd4c98 https://doi.org/10.1016/j.vibspec.2004.03.002 Zobrazit plný text záznamu Full Text from ScienceDirect