New York Univ. (NYU), NY (United States). Department of Chemistry, Molecular Design Institute; Department of Chemistry, Molecular Design Institute, New York University, New York City, NY
Univ. of Nevada, Las Vegas, NV (United States). Department of Physics and Astronomy, High Pressure Science and Engineering Center; Stony Brook Univ., NY (United States). Department of Geosciences
Curtin University, Perth (Australia). Curtin Institute for Computation and Department of Chemistry
New York Univ. (NYU), NY (United States). Department of Chemistry
Fritz-Haber-Institut der Max-Planck-Gesellschaft, Berlin (Germany); University of Luxembourg (Luxembourg). Physics and Materials Science Research Unit
Technion Israel Institute of Technology, Haifa (Israel). Department of Materials Science and Engineering, Russell Berrie Nanotechnology Institute
Skolkovo Institute of Science and Technology, Skolkovo Innovation Center, Moscow (Russia); Stony Brook Univ., NY (United States). Department of Geosciences
New York Univ. (NYU), NY (United States). Department of Chemistry and Courant Institute of Mathematical Sciences; New York University-East China Normal University Center for Computational Chemistry at NYU Shanghai (China)
New York Univ. (NYU), NY (United States). Department of Chemistry, Molecular Design Institute; Waseda Univ., Shinjuku (Japan). Department of Advanced Science and Engineering (TWIns)
Coumarin, a simple, commodity chemical isolated from beans in 1820, has, to date, only yielded one solid state structure. Here, we report a rich polymorphism of coumarin grown from the melt. Four new metastable forms were identified and their crystal structures were solved using a combination of computational crystal structure prediction algorithms and X-ray powder diffraction. With five crystal structures, coumarin has become one of the few rigid molecules showing extensive polymorphism at ambient conditions. We demonstrate the crucial role of advanced electronic structure calculations including many-body dispersion effects for accurate ranking of the stability of coumarin polymorphs and the need to account for anharmonic vibrational contributions to their free energy. As such, coumarin is a model system for studying weak intermolecular interactions, crystallization mechanisms, and kinetic effects.
Shtukenberg, Alexander G., et al. "Powder diffraction and crystal structure prediction identify four new coumarin polymorphs." Chemical Science, vol. 8, no. 7, May. 2017. https://doi.org/10.1039/c7sc00168a
Shtukenberg, Alexander G., Zhu, Qiang, Carter, Damien J., et al., "Powder diffraction and crystal structure prediction identify four new coumarin polymorphs," Chemical Science 8, no. 7 (2017), https://doi.org/10.1039/c7sc00168a
@article{osti_1426142,
author = {Shtukenberg, Alexander G. and Zhu, Qiang and Carter, Damien J. and Vogt, Leslie and Hoja, Johannes and Schneider, Elia and Song, Hongxing and Pokroy, Boaz and Polishchuk, Iryna and Tkatchenko, Alexandre and others},
title = {Powder diffraction and crystal structure prediction identify four new coumarin polymorphs},
annote = {Coumarin, a simple, commodity chemical isolated from beans in 1820, has, to date, only yielded one solid state structure. Here, we report a rich polymorphism of coumarin grown from the melt. Four new metastable forms were identified and their crystal structures were solved using a combination of computational crystal structure prediction algorithms and X-ray powder diffraction. With five crystal structures, coumarin has become one of the few rigid molecules showing extensive polymorphism at ambient conditions. We demonstrate the crucial role of advanced electronic structure calculations including many-body dispersion effects for accurate ranking of the stability of coumarin polymorphs and the need to account for anharmonic vibrational contributions to their free energy. As such, coumarin is a model system for studying weak intermolecular interactions, crystallization mechanisms, and kinetic effects.},
doi = {10.1039/c7sc00168a},
url = {https://www.osti.gov/biblio/1426142},
journal = {Chemical Science},
issn = {ISSN CSHCBM},
number = {7},
volume = {8},
place = {United States},
publisher = {Royal Society of Chemistry},
year = {2017},
month = {05}}