Experimental Charge Density Studies of Hydrogen Bonding

氢键电荷密度的实验研究。氢键对所有生物系统至关重要，其化学性质表现出极大的变化。氢键的实验分析，独立于以前的理论和假设，通过使用当前的高分辨率，超低温X射线晶体学的扩展，现在是可能的。这使得以前未研究的氢键，包括弱氢键和那些涉及金属原子的电子和静电性质的实验观察。将实验观察结果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中，将允许在包括医药和材料化学在内的一系列领域进行更好的预测。

Experimental Charge Density Studies of Hydrogen Bonding. 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.