Structure-Property Relationships in Crystal Structures of Molecules with Non-Centrosymmetric Polymorphs - AHM 2003 conference abstract
Structure-Property Relationships in Crystal Structures of Molecules with Non-Centrosymmetric Polymorphs - AHM 2003 conference abstract
The current interest in the mechanics of crystal structure assembly stems from extensive efforts towards the capability to design or predict crystal structures. This project focuses on the particular feature of non-centrosymmetry in some crystal structures and specifically the assembly of non-centrosymmetric structures by both chiral and achiral molecular systems. To give added focus, a collection of polymorphic ‘clusters’ has been assembled from the Cambridge Structural Database (CSD) each of which comprise members of which at least one is a non-centrosymmetric polymorph.
The study employs a variety of approaches over and above topology and thus molecular properties such as electrostatic charge distributions and organisation of molecular dipoles have been calculated from ab initio computer modelling techniques.
In order to facilitate this kind of study, methods are being investigated in which database interrogation and ensuing property calculations can be achieved in an automated manner.
non-centrosymmetric crystals, database mining, computational modelling
Tizzard, Graham John
8474c0fa-40df-43a6-a662-7f3c4722dbf2
Hursthouse, M. B.
57a2ddf9-b1b3-4f38-bfe9-ef2f526388da
3 September 2003
Tizzard, Graham John
8474c0fa-40df-43a6-a662-7f3c4722dbf2
Hursthouse, M. B.
57a2ddf9-b1b3-4f38-bfe9-ef2f526388da
Tizzard, Graham John and Hursthouse, M. B.
(2003)
Structure-Property Relationships in Crystal Structures of Molecules with Non-Centrosymmetric Polymorphs - AHM 2003 conference abstract.
AHM 2003, Nottingham, UK.
03 - 05 Sep 2003.
Record type:
Conference or Workshop Item
(Paper)
Abstract
The current interest in the mechanics of crystal structure assembly stems from extensive efforts towards the capability to design or predict crystal structures. This project focuses on the particular feature of non-centrosymmetry in some crystal structures and specifically the assembly of non-centrosymmetric structures by both chiral and achiral molecular systems. To give added focus, a collection of polymorphic ‘clusters’ has been assembled from the Cambridge Structural Database (CSD) each of which comprise members of which at least one is a non-centrosymmetric polymorph.
The study employs a variety of approaches over and above topology and thus molecular properties such as electrostatic charge distributions and organisation of molecular dipoles have been calculated from ab initio computer modelling techniques.
In order to facilitate this kind of study, methods are being investigated in which database interrogation and ensuing property calculations can be achieved in an automated manner.
Text
AHM_0903.doc
- Other
More information
Published date: 3 September 2003
Venue - Dates:
AHM 2003, Nottingham, UK, 2003-09-03 - 2003-09-05
Keywords:
non-centrosymmetric crystals, database mining, computational modelling
Identifiers
Local EPrints ID: 15843
URI: http://eprints.soton.ac.uk/id/eprint/15843
PURE UUID: 5fa95b89-f0dc-4cdb-b30d-ddd1d86c56b7
Catalogue record
Date deposited: 06 Jun 2005
Last modified: 16 Mar 2024 03:22
Export record
Download statistics
Downloads from ePrints over the past year. Other digital versions may also be available to download e.g. from the publisher's website.
View more statistics
