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Abstract
The remarkable structural diversity observed in polymorphs of 5-methyl-2-[(2-nitrophenyl)amino]-3-thiophenecarbonitrile (commonly known as ROY) challenges computational attempts to predict or rationalize their relative stability. This modest study explores the applicability of CE-B3LYP model energy calculation of lattice energies (using experimental crystal structures), supplemented by a systematic approach to account for conformational energy differences. The CE-B3LYP model provides sensible estimates of absolute and relative lattice energies for the polymorphs, provided care is taken to achieve convergence in the summation of pairwise terms. Conformational energy differences based on density functional theory (DFT) energies are shown to be unreliable, but MP2 energies based on DFT-optimized structures show considerable promise.
Original language | English |
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Pages (from-to) | 279-284 |
Number of pages | 6 |
Journal | Australian Journal of Chemistry |
Volume | 71 |
Issue number | 4 |
DOIs | |
Publication status | Published - 1 Jan 2018 |
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Dive into the research topics of 'The Polymorphs of ROY: A Computational Study of Lattice Energies and Conformational Energy Differences'. Together they form a unique fingerprint.Projects
- 1 Finished
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Host-Guest Interactions in the Solid State - Models for an Enhanced Understanding of Supramolecular Chemistry
Spackman, M. (Investigator 01), Koutsantonis, G. (Investigator 02) & Iversen, B. (Investigator 03)
ARC Australian Research Council
1/01/13 → 31/03/17
Project: Research