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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.

水的结构及其自组装方式以及与溶解的溶质和疏水表面相互作用的方式仍然是高度关注的话题。《科学》杂志将水的研究列为 2004 年十大突破之一。固态水合物的形成和结构仍然是制药行业主要关注的话题。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。使用 X 射线无法准确定位氢原子。对固态水结构及其与生物或其他有机溶质物质相互作用的有意义的讨论必须涉及使用中子衍射来定位氢原子。这项工作还必须得到适当的计算和相应的系统数据库分析以及固态核磁共振波谱、TGA/DSC 和振动波谱等支持技术的支持。该项目将收集大量有关晶体内水分子和团簇的实验中子数据，并根据这些实验坐标进行计算来确定相对氢键能。要回答的关键问题是水对其自身及其周围环境有什么影响，以及水与水的相互作用如何与水与溶质（或在固态下，水合物与主体）相互作用竞争，特别是在存在许多水分子的“大系统”中。我们将获得的见解将有助于理解物理性质，例如溶解度、形成水合物的趋势以及有机化合物（特别是药物）采用多种固体形式的趋势。

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）

The formation of peroxide degradation products of photochromic triphenylimidazolyl radical-dimers.

DOI：
10.1039/c3cp50757b
发表时间：
2013-05
期刊：
Physical chemistry chemical physics : PCCP
影响因子：
0
作者：
Robert M. Edkins;M. Probert;K. Fucke;C. Robertson;J. Howard;A. Beeby
通讯作者：
Robert M. Edkins;M. Probert;K. Fucke;C. Robertson;J. Howard;A. Beeby

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。