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

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dc.contributor.authorFrizzo, Clarissa P.en_US
dc.contributor.authorTier, Aniele Z.en_US
dc.contributor.authorGindri, Izabelle M.en_US
dc.contributor.authorMeyer, Alexandre R.en_US
dc.contributor.authorBlack, Gabrielleen_US
dc.contributor.authorBelladona, Andrei L.en_US
dc.contributor.authorMartins, Marcos A. P.en_US
dc.contributor.utdAuthorGindri, Izabelle M.
dc.contributor.utdAuthorMartins, Marcos A. P.
dc.date.accessioned2016-12-16T22:48:46Z
dc.date.available2016-12-16T22:48:46Z
dc.date.created2015-04-30
dc.description.abstractA 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.en_US
dc.description.sponsorshipFunded in part by National Council for Scientific and Technological Development (CNPq) – Universal/Proc. 474895/2013-0 and Universal/ Proc. 475556/2012-7.en_US
dc.identifier.bibliographicCitationFrizzo, 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/c5ce00613aen_US
dc.identifier.issn1466-8033en_US
dc.identifier.issue23en_US
dc.identifier.urihttp://hdl.handle.net/10735.1/5162
dc.identifier.volume17en_US
dc.language.isoenen_US
dc.publisherRoyal Soc Chemistryen_US
dc.relation.urihttp://dx.doi.org/10.1039/c5ce00613a
dc.rights©2015 The Royal Society of Chemistry. This article may not be further made available or distributed.en_US
dc.source.journalCrystEngCommen_US
dc.subjectMelting pointsen_US
dc.subjectGas chromatographyen_US
dc.subjectMolecular structureen_US
dc.subjectCalorimetryen_US
dc.subjectVaporization, Heats ofen_US
dc.subjectFusionen_US
dc.subjectCrystallographyen_US
dc.titleThermodynamic, Energetic, and Topological Properties of Crystal Packing of Pyrazolo[1,5-a] Pyrimidines Governed by Weak Electrostatic Intermolecular Interactionsen_US
dc.type.genrearticleen_US

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