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Molecule VI, a Benchmark Crystal‐Structure‐Prediction Sulfonimide: Are Its Polymorphs Predictable?
Author(s) -
Chan H. C. Stephen,
Kendrick John,
Leusen Frank J. J.
Publication year - 2011
Publication title -
angewandte chemie international edition
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 5.831
H-Index - 550
eISSN - 1521-3773
pISSN - 1433-7851
DOI - 10.1002/anie.201007488
Subject(s) - molecule , crystal structure prediction , crystallization , crystal structure , lattice energy , organic molecules , crystal (programming language) , materials science , chemistry , chemical physics , thermodynamics , crystallography , computer science , physics , organic chemistry , programming language
The tale of Molecule VI : Past failures to predict the polymorphs of a sulfonimide using molecular mechanics have led to speculation that crystal‐structure prediction may be of limited use owing to the kinetic nature of crystallization. An approach based on quantum mechanics now successfully predicts the three known polymorphs of this compound (molecule VI, see structure). Accurate lattice energy calculations are thus sufficient to predict the polymorphs of small organic molecules.