Is Water Structure Important?
Lead Research Organisation:
Durham University
Department Name: Chemistry
Abstract
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.
Publications
Davenport JR
(2011)
A simple chemical model for clathrate hydrate inhibition by polyvinylcaprolactam.
in Chemical communications (Cambridge, England)
Edkins K
(2019)
Extensive Sequential Polymorphic Interconversion in the Solid State: Two Hydrates and Ten Anhydrous Phases of Hexamidine Diisethionate
in Crystal Growth & Design
Edkins RM
(2015)
Conserved hydrogen bonding in tetrahydrocarbazolone derivatives: influence of solution-state assembly on crystal form nucleation.
in Chemical communications (Cambridge, England)
Edkins RM
(2013)
The formation of peroxide degradation products of photochromic triphenylimidazolyl radical-dimers.
in Physical chemistry chemical physics : PCCP
Foster JA
(2014)
Blending gelators to tune gel structure and probe anion-induced disassembly.
in Chemistry (Weinheim an der Bergstrasse, Germany)
Fucke K
(2011)
The structure of water in p-sulfonatocalix[4]arene.
in Chemistry (Weinheim an der Bergstrasse, Germany)
Fucke K
(2010)
X-ray and Neutron Diffraction in the Study of Organic Crystalline Hydrates
in Water
Fucke K
(2009)
Hydrogen Bonding Is Not Everything: Extensive Polymorphism in a System with Conserved Hydrogen Bonded Synthons
in Crystal Growth & Design
Fucke K
(2012)
A new water···Na+ coordination motif in an unexpected diatrizoic acid disodium salt crystal form.
in Chemical communications (Cambridge, England)
Fucke K
(2015)
Insights into the crystallisation process from anhydrous, hydrated and solvated crystal forms of diatrizoic acid.
in Chemistry (Weinheim an der Bergstrasse, Germany)
Fucke K
(2012)
New Insights into an Old Molecule: Interaction Energies of Theophylline Crystal Forms
in Crystal Growth & Design
Fucke K
(2013)
Unexpected low-temperature behaviour of piroxicam monohydrate.
in Chemphyschem : a European journal of chemical physics and physical chemistry
Fucke K
(2012)
Overcoming the solvation shell during the crystallisation of diatrizoic acid from dimethylsulfoxide.
in Chemical communications (Cambridge, England)
Meazza L
(2013)
Halogen-bonding-triggered supramolecular gel formation.
in Nature chemistry
Steed JW
(2013)
The role of co-crystals in pharmaceutical design.
in Trends in pharmacological sciences
Description | Insights into the structure and energetics of crystalline hydrate formation. |
Exploitation Route | Hydrate formation in pharmaceutical solids |
Sectors | Chemicals Pharmaceuticals and Medical Biotechnology |
URL | http://www.hydrateweb.org |
Description | Web resource on hydrate structure and properties |
First Year Of Impact | 2012 |
Sector | Chemicals,Pharmaceuticals and Medical Biotechnology |
Description | Ashland Speciality Ingredients |
Amount | £44,806 (GBP) |
Funding ID | RF030333 |
Organisation | Ashland |
Department | Ashland Speciality Ingredients |
Sector | Private |
Country | United States |
Start | 09/2011 |
End | 12/2014 |
Description | Ashland Speciality Ingredients |
Amount | £44,806 (GBP) |
Funding ID | RF030333 |
Organisation | Ashland |
Department | Ashland Speciality Ingredients |
Sector | Private |
Country | United States |
Start | 01/2011 |
End | 12/2014 |
Description | Ashland Studentship |
Amount | £44,806 (GBP) |
Organisation | Ashland |
Department | Ashland Speciality Ingredients |
Sector | Private |
Country | United States |
Start | 09/2013 |
End | 12/2016 |
Description | EPSRC |
Amount | £18,716 (GBP) |
Funding ID | KTA to Durham University |
Organisation | Engineering and Physical Sciences Research Council (EPSRC) |
Sector | Public |
Country | United Kingdom |
Start | 03/2012 |
End | 09/2012 |
Description | KTA |
Amount | £18,716 (GBP) |
Organisation | Engineering and Physical Sciences Research Council (EPSRC) |
Sector | Public |
Country | United Kingdom |
Start | 03/2012 |
End | 09/2012 |
Description | Hydrate web resource |
Form Of Engagement Activity | A magazine, newsletter or online publication |
Part Of Official Scheme? | No |
Geographic Reach | International |
Primary Audience | Other academic audiences (collaborators, peers etc.) |
Results and Impact | A web resource / database covering all known pharmaceutical hydrates with a tutorial on their solid state chemistry for outreach to Industra, researchers and students interested in these materials. Ongoing web traffic and enquiries on the topic |
Year(s) Of Engagement Activity | 2012,2013,2014 |
URL | http://www.hydrateweb.org |