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An assessment of lattice energy minimization for the prediction of molecular organic crystal structures

An assessment of lattice energy minimization for the prediction of molecular organic crystal structures
An assessment of lattice energy minimization for the prediction of molecular organic crystal structures
Lattice energy searches for theoretical low-energy crystal forms are presented for 50 small organic molecules, and we compare the experimentally observed crystal forms to these lists of hypothetical polymorphs. For each known crystal, the relative stability is calculated with respect to the global minimum energy structure, and we determine the number of unobserved structures lower in energy than the experimental form. The distributions of these relative energies and their rankings in the predicted lists are used to determine the efficacy of lattice energy minimization in crystal structure prediction. Although a simple form for the interaction energies has been used, the calculations produce almost a third of the known crystals as the global minimum in energy, and approximately a half of the known structures are within 1 kJ/mol of the global minimum. Molecules with no hydrogen-bonding capacity are most likely to be found close to the global minimum in lattice energy, while increasing the number of possible hydrogen-bond donor-acceptor combinations leads to less reliable predictions.
1528-7483
1327-1340
Day, Graeme M.
e3be79ba-ad12-4461-b735-74d5c4355636
Chisholm, James
5df4d6d5-36b7-45f6-a0ce-4ee08665551c
Shan, Ning
4ada17ae-7ac7-4512-aa6a-769551fcd99e
Motherwell, W.D. Sam
24c88170-e8df-4877-8b5f-77dc5c82766a
Jones, William
3173abf0-1cfa-45f0-996e-2586b385c21e
Day, Graeme M.
e3be79ba-ad12-4461-b735-74d5c4355636
Chisholm, James
5df4d6d5-36b7-45f6-a0ce-4ee08665551c
Shan, Ning
4ada17ae-7ac7-4512-aa6a-769551fcd99e
Motherwell, W.D. Sam
24c88170-e8df-4877-8b5f-77dc5c82766a
Jones, William
3173abf0-1cfa-45f0-996e-2586b385c21e

Day, Graeme M., Chisholm, James, Shan, Ning, Motherwell, W.D. Sam and Jones, William (2004) An assessment of lattice energy minimization for the prediction of molecular organic crystal structures. Crystal Growth & Design, 4 (6), 1327-1340. (doi:10.1021/cg0498148).

Record type: Article

Abstract

Lattice energy searches for theoretical low-energy crystal forms are presented for 50 small organic molecules, and we compare the experimentally observed crystal forms to these lists of hypothetical polymorphs. For each known crystal, the relative stability is calculated with respect to the global minimum energy structure, and we determine the number of unobserved structures lower in energy than the experimental form. The distributions of these relative energies and their rankings in the predicted lists are used to determine the efficacy of lattice energy minimization in crystal structure prediction. Although a simple form for the interaction energies has been used, the calculations produce almost a third of the known crystals as the global minimum in energy, and approximately a half of the known structures are within 1 kJ/mol of the global minimum. Molecules with no hydrogen-bonding capacity are most likely to be found close to the global minimum in lattice energy, while increasing the number of possible hydrogen-bond donor-acceptor combinations leads to less reliable predictions.

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More information

Published date: 2004
Organisations: Organic Chemistry: Synthesis, Catalysis and Flow, Computational Systems Chemistry

Identifiers

Local EPrints ID: 343458
URI: http://eprints.soton.ac.uk/id/eprint/343458
ISSN: 1528-7483
PURE UUID: 90fa7367-4caa-41ba-8707-e3b24bbe3b95
ORCID for Graeme M. Day: ORCID iD orcid.org/0000-0001-8396-2771

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Date deposited: 05 Feb 2013 16:27
Last modified: 23 Jun 2021 01:43

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Contributors

Author: Graeme M. Day ORCID iD
Author: James Chisholm
Author: Ning Shan
Author: W.D. Sam Motherwell
Author: William Jones

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