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首页> 外文期刊>Arabian Journal for Science and Engineering >A THEORETICAL STUDY ON A CHIRAL COORDINATION OF SILVER(I) WITH SACCHARINATE AND PYRIDINE [Ag(sac)(py)]
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A THEORETICAL STUDY ON A CHIRAL COORDINATION OF SILVER(I) WITH SACCHARINATE AND PYRIDINE [Ag(sac)(py)]

机译：银（I）与糖精和吡啶[Ag（sac）（py）]手性配位的理论研究

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摘要

The molecular geometry, the normal mode frequencies, and corresponding vibrational assignments of chiral coordination monomer silver(I) with saccharinate and pyridine [Ag(sacXpy)] in the ground state were performed by HF and B3LYP levels of theory using the LanL2DZ basis set. The optimized bond lengths and bond angles are in good agreement with the x-ray data. The vibrational spectra of the title compound, which is calculated by HF and DFT methods, reproduces vibrational wave numbers and intensities with an accuracy which allows reliable vibrational assignments. The title compound [Ag(sac)(py)] has been studied theoretically in the 4000-200 cm~(-1) region and the assignment of all the observed bands was made. The analysis of the infrared spectra indicates that there are some structure-spectra correlations. Also, the molecular frontier orbital energies of the title compound have been calculated using HF and B3LYP/LanL2DZ levels.
机译：使用LanL2DZ基集，通过理论的HF和B3LYP水平，进行了基态下手性配位单体银（I）与糖精和吡啶[Ag（sacXpy）]的分子几何结构，正常模式频率以及相应的振动分配。优化的键合长度和键合角度与X射线数据非常吻合。通过HF和DFT方法计算出的标题化合物的振动光谱可以精确再现振动波数和强度，从而可以可靠地进行振动分配。理论上已经在4000-200 cm〜（-1）范围内研究了标题化合物[Ag（sac）（py）]，并确定了所有观察到的谱带。红外光谱分析表明存在一些结构光谱相关性。同样，已经使用HF和B3LYP / LanL2DZ能级计算了标题化合物的分子前沿轨道能。

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