| 张亚洲,孙晓红,谢 斌,刘源发,任国瑜,马海霞.化学通报,2018,81(11):1044-1047. |
| 肌肉醇磷酸盐的晶体结构分析及量子化学计算 |
| Crystal Structure Analysis and Quantum Chemical Calculation of Creatinol Phosphate |
| 投稿时间：2018-06-12 修订日期：2018-08-06 |
| DOI： |
| 中文关键词: 肌肉醇磷酸盐 晶体结构 量子化学计算 |
| 英文关键词:creatinol phosphate crystal structure quantum chemical calculations |
| 基金项目:国家自然科学基金项目（21673179） |
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| 中文摘要: |
| 自制肌肉醇磷酸盐, 结构经1H NMR, IR和元素分析证实。首次测定了肌肉醇磷酸盐晶体结构[HL](H2PO4)(L=creatinol), 其晶体属单斜晶系, 空间群为P21/n. 晶胞参数为: a=1.01401(14) nm, b=1.0912(15) nm, c=1.7645(2) nm, α=90.00°, β=103.923(2)°, γ = 90.00°, V=1.9036(5) nm3, Dc=1.501 g?cm-3, Z=8, F(000)= 912, μ= 0.288 mm-1.并对其进行了量子化学计算, 获得其优化构型, 对其分子前沿轨道,Mulliken电荷分布进行了分析, 为肌肉醇磷酸盐的结构和性能的研究提供了基础数据。 |
| 英文摘要: |
| The creatinol phosphate was synthesized. The structure was confirmed by IR, 1H NMR and elemental analysis. The crystal structure of creatinol phosphate was detected for the first time，[HL](H2PO4)(L=creatinol). The crystal belongs to monoclinic with space group P21/n and crystal parameters of a=1.01401(14) nm, b=1.0912(15) nm, c=1.7645(2) nm, α=90.00°, β=103.923(2)°, γ = 90.00°, V=1.9036(5) nm3, Dc=1.501 g?cm-3, Z=8, F(000)= 912, μ= 0.288 mm-1. A crystal unit of the title compound was selected as the initial structure, and it was fully optimized. The atomic charges, frontier orbital energy and natural bond orbital were also discussed. This thesis provides the fundamental data for research of the structure and the property of the creatinol phosphate. |
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