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草酰碘分子构型的量子化学研究 被引量：1

Quantum Chemical Study on Configurations of Oxalyl Iodide
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摘要 采用量子化学从头算的HF,MP2,QCISD方法和密度泛函中的B3LYP方法,在不同基组6 311G(d) , 6 311G(2df) , 6 311G(3df) , 6 311++G(3df) 水平上对草酰碘中性分子(ICO)2 作了构像分析.结果表明,在不同基组水平上,由MP2,QCISD,B3LYP方法均能得到草酰碘分子的交叉式构型和平面反式构型,与实验所得草酰卤化物的构型完全相符. The molecular structure and conformationals natural of oxalyl iodide (ICO)_2 are investigated by the ab initio and DFT methods with 6-311G(d), 6-311G(2df), 6-311G(3df), 6-311++G(3df) basis set. The result shows that MP2, QCISD, B3LYP can gain the gauche and anti conformers of oxalyl iodide, which is in good agreement with configuration of oxalyl halides in experiment.
作者 耿志远 王冬梅 王永成 张兴辉 戴国梁 吕玲玲 刘玲玲
机构地区 西北师范大学化学化工学院 兰州高等师范专科学校化学系
出处 《宁夏大学学报（自然科学版）》 CAS 北大核心 2005年第1期53-55,63,共4页 Journal of Ningxia University(Natural Science Edition)
基金 西北师范大学化学重点学科基金资助项目
关键词 草酰碘分子 交叉式构型 平面反式构型 从头算 密度泛涵 oxalyl iodide gauche comformer anti conformer ab initio DFT method
分类号 O641 [理学—物理化学]
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参考文献9

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宁夏大学学报（自然科学版）
2005年 第1期

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