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计算方法的选择对8-巯基喹啉的紫外光谱的影响的理论研究 被引量：3

Theoretical Study on the Effect of the Choice of Calculation Methods on UV Spectra of 8-thioquinoline
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摘要 分别采用HF/6-31G,B3LYP/6-31G,B3LYP/6-31+G(d),MP2/6-31+G(d)4种方法对8-巯基喹啉进行了全优化和频率计算,然后在4种结构的基础上,采用含时密度泛函(TD-DFT)的方法计算了8-巯基喹啉的紫外光谱.对4种结构下的计算结果进行了比较.计算结果表明:4种方法优化得到的结构差别不大,紫外光谱的最大值和其它主要吸收峰位置大致接近,但是分子体系的能量差别较大. Full optimization and frequency calculation of 8-thioquinoline were performed using four methods, namely HF/6-31G, B3LYP/6-31G, B3LYP/6-31＋G（d）, MP2/6-31＋G（d） respectively. Ultraviolet（UV） spectra of 8-thioquinoline was calculated using Time-dependent Density Functional theory（TD- DFT） method on the basis of the four optimized structures. Comparison between calculation results under different methods was also performed. Calculation results indicated that there were slight differences between the obtained geometry structures, maxmum wavelengths and other major absorption wavelengths, but there were dramatical differences for the energies of the model compounds.
作者 南光明 陈新
机构地区 伊犁师范学院化学系 皖西学院化生系
出处 《西南师范大学学报（自然科学版）》 CAS CSCD 北大核心 2008年第2期49-53,共5页 Journal of Southwest China Normal University(Natural Science Edition)
关键词 8-巯基喹啉 紫外光谱 含时密度泛函 8-thioquinoline Ultra-violet spetrum： Time-dependent Density Functional theory
分类号 O641 [理学—物理化学]
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参考文献13

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西南师范大学学报（自然科学版）
2008年 第2期

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