Competing stacking modes in crystals of trihalogeno-trimethyl-benzene Theory meets experiment

Abstract : The special case of the stacking of trihalogeno mesitylene (TXM) molecules has been investigated. Below 300 K, these molecules lead to needle shaped crystals in a triclinic arrangement. Thanks to DFT computations and an empirical atom-atom interaction model this packing mode has been rationalized. Aggregates of TXM molecules differently packed have been considered, namely dimers and trimers of type A, the molecules being piled one over the other along the axis a, and dimers B and trimers B, the molecules lying in the same bc plane. From the computations, it appears that the stabilizing energy of formation of a dimer of two molecules piled along a is several times larger than the energy gain obtained from the formation of a dimer of two neighbors in the bc plane. It has also been found that the energy of formation of a trimer of type A is approximately twice the energy of formation of a dimer A, so that an additive rule occurs. These conclusions are in perfect agreement with the experimental observations of the shape of the crystals obtained by crystallization from a super-saturated solution of TXM in an organic solvent long needles with TXM molecules stacked along the axis a have always been obtained and never thin plate-like crystals. © 2019 Elsevier B.V.
Document type :
Journal articles
Complete list of metadatas

Cited literature [45 references]  Display  Hide  Download

https://hal-univ-rennes1.archives-ouvertes.fr/hal-02090000
Contributor : Laurent Jonchère <>
Submitted on : Thursday, June 6, 2019 - 10:04:58 AM
Last modification on : Wednesday, June 26, 2019 - 11:11:35 AM

File

Meinnel_et_al-2019-Competing_S...
Files produced by the author(s)

Identifiers

Citation

J. Meinnel, A. Amar, A. Boucekkine, O. Jeannin, F. Camerel, et al.. Competing stacking modes in crystals of trihalogeno-trimethyl-benzene Theory meets experiment. Journal of Crystal Growth, Elsevier, 2019, 515, pp.1-8. ⟨10.1016/j.jcrysgro.2019.03.006⟩. ⟨hal-02090000⟩

Share

Metrics

Record views

28

Files downloads

14