Infrared spectrum, DFT : pBP86/DN** and NCA vibrational calculations of 2-methylthiosemicarbazide copper(II) nitrate [Cu(2MeTSC)(2)(NO3)(2)]

Ramos JM; Viana RM; Tellez CA; Pereira WC; Izolani AO; da Silva MIP

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Infrared spectrum, DFT : pBP86/DN** and NCA vibrational calculations of 2-methylthiosemicarbazide copper(II) nitrate [Cu(2MeTSC)(2)(NO3)(2)]

机译：红外光谱，DFT：pBP86 / DN **和2-甲基硫代氨基脲硝酸铜（II）[Cu（2MeTSC）（2）（NO3）（2）]的NCA振动计算

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To elucidate tentative assignments of metal-ligand modes of thiosemicarbazide complexes, a structural study and a assignment of the normal vibrations of 2-methylthiosemicarbazide copper(II) nitrate, [Cu(2MeTSC)(2)(NO3)(2)] have been done through the ab initio DFT: pBP86/DN** procedure, and through the normal coordinate analysis (NCA). In the vibrational calculations, the elongated Cu-ONO2 bonds of the nitrate groups were considered in the C=S and C=N tautomers of the complex. DFT calculations had revealed that the infrared spectra can be well interpreted through the C=N tautomer, failing in the prediction of the -NO2 group wavenumbers. A little difference stabilization energy for the tautomers were found: for the C=N tautomer was E= -3487,36376 a.u., and for the C=S tautomer, E= -3473,93598 a.u. The observed combination bands at 1763.0 and at 1754.0 cm(-1) are an indicative that the -NO3- groups acts as monodentate ligands. Calculations had confirmed the experimental assignment of the infrared spectrum. (c) 2005 Elsevier B.V. All rights reserved.

机译：为了阐明巯基氨基脲配合物的金属配体模式的暂定分配，对2-甲基硫代氨基脲硝酸铜（II）[Cu（2MeTSC）（2）（NO3）（2））进行了结构研究和正态振动分配通过从头开始DFT：pBP86 / DN **程序并通过法向坐标分析（NCA）完成。在振动计算中，在配合物的C = S和C = N互变异构体中考虑了硝酸盐基团的细长Cu-ONO2键。 DFT计算表明，通过C = N互变异构体可以很好地解释红外光谱，从而无法预测-NO2基团波数。发现互变异构体的稳定能量差异很小：对于C ＝ N互变异构体，E ＝ -3487,36376 a.u.，对于C ＝ S互变异构体，E ＝ -3347,93598 a.u.。在1763.0和1754.0 cm（-1）处观察到的组合带指示-NO3-基团充当单齿配体。计算已经证实了红外光谱的实验分配。（c）2005 Elsevier B.V.保留所有权利。

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《Spectrochimica acta, Part A. Molecular and biomolecular spectroscopy》 |2006年第2期|共6页
作者
Ramos JM; Viana RM; Tellez CA; Pereira WC; Izolani AO; da Silva MIP;
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正文语种 eng
中图分类分析化学;
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2-methylthiosemicarbazide-copper(II) nitrate; structure; infrared spectrum and band assignment; THIOSEMICARBAZIDE COMPLEXES; METAL-COMPLEXES; NICKEL(II);

机译：硝酸2-甲基硫代氨基脲-铜（II）;结构;红外光谱和谱带分配;硫代咪唑络合物;金属配合物;NICKEL（II）;

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1. Infrared spectrum, DFT : pBP86/DN** and NCA vibrational calculations of 2-methylthiosemicarbazide copper(II) nitrate [Cu(2MeTSC)(2)(NO3)(2)] [J] . Ramos JM, Viana RM, Tellez CA, Spectrochimica acta, Part A. Molecular and biomolecular spectroscopy . 2006,第2期

机译：红外光谱，DFT：pBP86 / DN **和2-甲基硫代氨基脲硝酸铜（II）[Cu（2MeTSC）（2）（NO3）（2）]的NCA振动计算
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Infrared spectrum, DFT : pBP86/DN** and NCA vibrational calculations of 2-methylthiosemicarbazide copper(II) nitrate [Cu(2MeTSC)(2)(NO3)(2)]

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