Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
7809809 | Journal of Molecular Structure | 2015 | 9 Pages |
Abstract
Two polymorphic forms of a new iminophosphorane have been investigated by infrared, nuclear magnetic resonance and mass spectroscopy, X-ray crystallography and studied through ab initio quantum chemical calculations. The monoclinic polymorph α contains two independent molecules (αI and αII) in the asymmetric unit, while the orthorhombic polymorph à has one molecule in the asymmetric unit. The molecules in polymorphs α and β adopt different conformations. Hirshfeld surfaces and fingerprint plots were generated in order to compare the two independent molecules αI and αII in the asymmetric unit and also for a comparison of à molecule, in the orthorhombic crystal system, with the previously reported monoclinic polymorph. The results show that the packing motifs in polymorphs α and β differ mainly due to the redistribution of CHâ¯O and CHâ¯Ï hydrogen-bond interactions rather than their percentage Hirshfeld surface area contributions. The dipole-dipole interactions significantly influence the intermolecular interactions in polymorphs α and β. The calculated lattice energies indicate that polymorph α is slightly more stable than polymorph α.
Related Topics
Physical Sciences and Engineering
Chemistry
Organic Chemistry
Authors
Mihaela F. Petric, Manuela E. Crisan, Yurii M. Chumakov, Richard A. Varga, Andreea Micle, Ion Neda, Gheorghe Ilia,