Thermodynamic, Energetic, and Topological Properties of Crystal Packing of Pyrazolo[1,5-a] Pyrimidines Governed by Weak Electrostatic Intermolecular Interactions

DSpace/Manakin Repository

Thermodynamic, Energetic, and Topological Properties of Crystal Packing of Pyrazolo[1,5-a] Pyrimidines Governed by Weak Electrostatic Intermolecular Interactions

Show full item record

Title: Thermodynamic, Energetic, and Topological Properties of Crystal Packing of Pyrazolo[1,5-a] Pyrimidines Governed by Weak Electrostatic Intermolecular Interactions
Author(s):
Frizzo, Clarissa P.;
Tier, Aniele Z.;
Gindri, Izabelle M. (UT Dallas);
Meyer, Alexandre R.;
Black, Gabrielle;
Belladona, Andrei L.;
Martins, Marcos A. P. (UT Dallas)
Item Type: article
Keywords: Show Keywords
Abstract: A series of pyrazolo[1,5-a] pyrimidines was used as a molecular model in order to understand the crystal packing of compounds with weak electrostatic intermolecular interactions. Additionally, the relationship between the energetic content of intermolecular interactions, the contact surfaces of molecules, and the thermodynamic properties of the crystal was established. The approach, which is based on a supramolecular cluster, shows that for compounds with weak electrostatic intermolecular interactions, the energetic content of the interactions is associated with a large contact surface. The crystal packing of the studied compounds is mainly governed by interactions that involve high interaction energy over a large contact surface. These results show that pi center dot center dot center dot pi interaction may be as responsible as other strong interactions for driving the crystal packing of compounds with weak electrostatic intermolecular interactions. Furthermore, the correlation between sublimation enthalpy and cluster energy showed that the theoretical calculation of cluster energy provided the real energetic content of crystal lattice energy and confirmed that the first coordination sphere (the supramolecular cluster) is the smallest portion of the crystal that represents all the information necessary for understanding the intermolecular interactions over the entire crystal.
Publisher: Royal Soc Chemistry
ISSN: 1466-8033
Persistent Link: http://dx.doi.org/10.1039/c5ce00613a
http://hdl.handle.net/10735.1/5162
Bibliographic Citation: Frizzo, Clarissa P., Aniele Z. Tier, Izabelle M. Gindri, Alexandre R. Meyer, et al. 2015. "Thermodynamic, energetic, and topological properties of crystal packing of pyrazolo[1,5-a] pyrimidines governed by weak electrostatic intermolecular interactions." CrystEngComm 17(23), doi: 10.1039/c5ce00613a
Terms of Use: ©2015 The Royal Society of Chemistry. This article may not be further made available or distributed.
Sponsors: Funded in part by National Council for Scientific and Technological Development (CNPq) – Universal/Proc. 474895/2013-0 and Universal/ Proc. 475556/2012-7.

Files in this item

Files Size Format View
JECS-2061-4793.24.pdf 1.804Mb PDF View/Open Article
JECS-2061-4793.24_S.pdf 3.417Mb PDF View/Open Supplement

This item appears in the following Collection(s)


Show full item record