The University of Southampton
University of Southampton Institutional Repository

Beyond the isotropic atom model in crystal structure prediction of rigid molecules: atomic multipoles versus point charges

Beyond the isotropic atom model in crystal structure prediction of rigid molecules: atomic multipoles versus point charges
Beyond the isotropic atom model in crystal structure prediction of rigid molecules: atomic multipoles versus point charges
The lattice energies of predicted and known crystal structures for 50 small organic molecules with constrained (rigid) geometries have been calculated with a model potential whose electrostatic component is described by atom-centered multipoles. In comparison to previous predictions using atomic point charge electrostatics, there are important improvements in the reliability of lattice energy minimization for the prediction of crystal structures. Half of the experimentally observed crystal structures are found either to be the global minimum energy structure or to have calculated lattice energies within 0.5 kJ/mol (0.1 kcal/mol) of the global minimum. Furthermore, in 69% of cases, there are five or fewer unobserved structures with lattice energies calculated to be lower than that of the observed structure. The results are promising for the advancement of global lattice energy minimization for the ab initio prediction of crystal structures and confirm the utility of representing electrostatic contributions to the energy with atom-centered multipoles.
1528-7483
1023-1033
Day, Graeme M.
e3be79ba-ad12-4461-b735-74d5c4355636
Motherwell, W.D. Sam
24c88170-e8df-4877-8b5f-77dc5c82766a
Jones, William
3173abf0-1cfa-45f0-996e-2586b385c21e
Day, Graeme M.
e3be79ba-ad12-4461-b735-74d5c4355636
Motherwell, W.D. Sam
24c88170-e8df-4877-8b5f-77dc5c82766a
Jones, William
3173abf0-1cfa-45f0-996e-2586b385c21e

Day, Graeme M., Motherwell, W.D. Sam and Jones, William (2005) Beyond the isotropic atom model in crystal structure prediction of rigid molecules: atomic multipoles versus point charges. Crystal Growth & Design, 5 (3), 1023-1033. (doi:10.1021/cg049651n).

Record type: Article

Abstract

The lattice energies of predicted and known crystal structures for 50 small organic molecules with constrained (rigid) geometries have been calculated with a model potential whose electrostatic component is described by atom-centered multipoles. In comparison to previous predictions using atomic point charge electrostatics, there are important improvements in the reliability of lattice energy minimization for the prediction of crystal structures. Half of the experimentally observed crystal structures are found either to be the global minimum energy structure or to have calculated lattice energies within 0.5 kJ/mol (0.1 kcal/mol) of the global minimum. Furthermore, in 69% of cases, there are five or fewer unobserved structures with lattice energies calculated to be lower than that of the observed structure. The results are promising for the advancement of global lattice energy minimization for the ab initio prediction of crystal structures and confirm the utility of representing electrostatic contributions to the energy with atom-centered multipoles.

Full text not available from this repository.

More information

Published date: 2005
Organisations: Organic Chemistry: Synthesis, Catalysis and Flow, Computational Systems Chemistry

Identifiers

Local EPrints ID: 343457
URI: https://eprints.soton.ac.uk/id/eprint/343457
ISSN: 1528-7483
PURE UUID: b78cf55c-f00e-4042-8703-659c26892eca
ORCID for Graeme M. Day: ORCID iD orcid.org/0000-0001-8396-2771

Catalogue record

Date deposited: 05 Feb 2013 16:23
Last modified: 20 Jul 2019 00:41

Export record

Altmetrics

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

Atom RSS 1.0 RSS 2.0

Contact ePrints Soton: eprints@soton.ac.uk

ePrints Soton supports OAI 2.0 with a base URL of https://eprints.soton.ac.uk/cgi/oai2

This repository has been built using EPrints software, developed at the University of Southampton, but available to everyone to use.

We use cookies to ensure that we give you the best experience on our website. If you continue without changing your settings, we will assume that you are happy to receive cookies on the University of Southampton website.

×