Is Water Structure Important?

水结构重要吗？

基本信息

批准号：
EP/F063229/1
负责人：
Jonathan Steed
金额：
$ 42.71万
依托单位：
Durham University
依托单位国家：
英国
项目类别：
Research Grant
财政年份：
2009
资助国家：
英国
起止时间：
2009 至无数据
项目状态：
已结题

来源：
https://gtr.ukri.org/projects?ref=EP%2FF063229%2F1
关键词：
Water Structure Important

项目摘要

The structure of water and in the way it self-assembles and interacts with dissolved solutes and with hydrophobic surfaces continues to be highly topical. Science ranked the study of water among the top 10 breakthroughs in 2004. The formation and structure of solid state hydrates continues to be a topic of major interest to the pharmaceuticals industry. The problem of interpretation of water structure is complicated by its strong dependence on hydrogen atom positions. Hydrogen atoms cannot be located accurately using X-rays. A meaningful discussion of water structure in the solid state and of its interaction with organic solute species, biological or otherwise, must involve location of H atoms using neutron diffraction. The work must also be backed up by appropriate calculations and corresponding systematic database analysis as well as supporting techniques such as solid state NMR spectroscopy, TGA/DSC and vibrational spectroscopy. This project will amass a body of experimental neutron data on water molecules and clusters within crystals and determine the relative hydrogen bonding energies using calculations based on these experimental coordinates. The key question to answer is what effect does water have on itself and its surroundings and how do water-water interactions compete with water-solute (or, in the solid state, hydrate-host) interactions, particularly in 'large systems' in which many water molecules are present. The insights we will gain will help understand physical properties such as solubility, tendency to form hydrates and the tendency of organic comounds, particularly pharmaceuticals, to adopt more than one solid form.

水的结构以及它自组装并与溶解的溶质和疏水表面相互作用的方式仍然是高度局部的。科学在2004年对水的研究中进行了排名。固态水合物的形成和结构仍然是制药行业引起的主要兴趣的话题。水结构的解释问题由于其对氢原子位置的强烈依赖而变得复杂。氢原子不能使用X射线准确地定位。对固态中的水结构及其与有机溶质物种的相互作用的有意义的讨论必须涉及使用中子衍射的H原子的位置。还必须通过适当的计算和相应的系统数据库分析以及支持技术（例如固态NMR光谱，TGA/DSC和振动光谱法）来支持这项工作。该项目将在晶体内积聚有关水分子和簇的实验性中子数据，并使用基于这些实验坐标的计算确定相对氢键能。要回答的关键问题是，水对自身及其周围环境产生什么影响，以及水 - 水相互作用如何与水砂（或在固态，是水合物宿主）相互作用的竞争，尤其是在存在许多水分子的“大型系统”中。我们将获得的见解将有助于理解物理特性，例如溶解度，形成水合物的趋势以及有机孔的趋势，尤其是药物，以采用多种固体形式。

项目成果

期刊论文数量（10）

专著数量（0）

科研奖励数量（0）

会议论文数量（0）

专利数量（0）

Conserved hydrogen bonding in tetrahydrocarbazolone derivatives: influence of solution-state assembly on crystal form nucleation.

DOI：
10.1039/c4cc10453f
发表时间：
2015-03
期刊：
Chemical communications
影响因子：
4.9
作者：
Robert M. Edkins;Elliott Hayden;J. Steed;K. Fucke
通讯作者：
Robert M. Edkins;Elliott Hayden;J. Steed;K. Fucke

Blending gelators to tune gel structure and probe anion-induced disassembly.

DOI：
10.1002/chem.201303153
发表时间：
2014-01-03
期刊：
CHEMISTRY-A EUROPEAN JOURNAL
影响因子：
4.3
作者：
Foster, Jonathan A.;Edkins, Robert M.;Cameron, Gary J.;Colgin, Neil;Fucke, Katharina;Ridgeway, Sam;Crawford, Andrew G.;Marder, Todd B.;Beeby, Andrew;Cobb, Steven L.;Steed, Jonathan W.
通讯作者：
Steed, Jonathan W.

Overcoming the solvation shell during the crystallisation of diatrizoic acid from dimethylsulfoxide.

在从二甲亚砜中结晶泛影酸过程中克服溶剂化壳。