Experimental Charge Density Studies of Hydrogen Bonding

氢键的实验电荷密度研究

• 批准号: DP0208100
• 负责人: Prof David Hibbs
• 金额: $ 13.96万
• 依托单位: The University of Sydney
• 依托单位国家: 澳大利亚
• 项目类别: Discovery Projects
• 财政年份: 2002
• 资助国家: 澳大利亚
• 起止时间: 2002-07-01 至 2005-06-30
• 项目状态: 已结题
• 来源: https://dataportal.arc.gov.au/RGS/Web/Grants/DP0208100
• 关键词: Experimental; Charge; Density; Studies; Hydrogen

Hydrogen bonds, vital to all biological systems, exhibit extreme variation in chemical properties. Experimental analysis of hydrogen bonds, independent from previous theories and hypotheses, by using an expansion of current high resolution, ultra-low temperature X-ray crystallography is now possible. This allows experimental observation of electronic and electrostatic properties of previously unstudied hydrogen bonds, including weak hydrogen bonds and those involving metal atoms. Comparison of experimental observations with predictions from high-level theoretical calculations and finally incorporation of these parameters into a prototype force field for computational chemistry will allow better predictions to be made in a range of areas including medicinal and materials chemistry.

氢键对所有生物系统都至关重要，它的化学性质表现出极大的变化。氢键的实验分析，不依赖于以前的理论和假设，通过使用当前高分辨率的扩展，超低温X射线结晶学现在是可能的。这使得对以前未研究的氢键的电子和静电性质进行了实验观察，包括弱氢键和涉及金属原子的氢键。将实验观察与高级理论计算的预测进行比较，并最终将这些参数纳入计算化学的原型力场，将允许在包括药物和材料化学在内的一系列领域做出更好的预测。