The Polymorphs of ROY: A Computational Study of Lattice Energies and Conformational Energy Differences

Sajesh P. Thomas, Mark A. Spackman

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37 Citations (Scopus)
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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 languageEnglish
Pages (from-to)279-284
Number of pages6
JournalAustralian Journal of Chemistry
Volume71
Issue number4
DOIs
Publication statusPublished - 1 Jan 2018

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