dc.creatorTenorio, Juan C.
dc.creatorCorrêa, Rodrigo S.
dc.creatorBatista, Alzir A.
dc.creatorEllena, Javier
dc.date.accessioned2014-06-27T19:29:05Z
dc.date.accessioned2018-07-04T16:46:33Z
dc.date.available2014-06-27T19:29:05Z
dc.date.available2018-07-04T16:46:33Z
dc.date.created2014-06-27T19:29:05Z
dc.date.issued2013-09
dc.identifierJournal of Molecular Structure, Amsterdam : Elsevier BV, v. 1048, p. 274-281, Sept. 2013
dc.identifier0022-2860
dc.identifierhttp://www.producao.usp.br/handle/BDPI/45517
dc.identifier10.1016/j.molstruc.2013.05.047
dc.identifier.urihttp://repositorioslatinoamericanos.uchile.cl/handle/2250/1640203
dc.description.abstractThe cytosine hydrobromide (CytHBr) was obtained and studied by single-crystal X-ray diffraction, FT-IR spectroscopy and thermal analysis. This salt crystallizes in the P'2IND.1/n space group with one ionic-pair CytH+Br in the asymmetric unit. The CytHBr compound forms centrosymmetric R'IND.2POT.2' (8) dimers, linking the cationic units (CytH+) in infinite strands of ionic pairs arranged in zigzag layers, connected by π...π and π...Br- interactions. Also, the Hirshfeld Surface (HS) and fingerprint plots were used to explore the H...Br, C...H, C...C, C...N, C...O and C...Br intermolecular contacts. The molecular assembly of CytHBr is similar compared with the cytosine hydrochloride salt (CytHCl). As a result, the FT-IR spectrum of the CytHBr is similar to that one reported for the CytHCl. On the other hand, small shifts are observed comparing with the pure cytosine (Cyt) spectrum. The CytHBr was also studied by thermal analysis (DSC and TGA), supported by Hot Stage and Optical Microscopy (HSOM) technique, confirming the high-quality of the crystalline modification.
dc.languageeng
dc.publisherElsevier BV
dc.publisherAmsterdam
dc.relationJournal of Molecular Structure
dc.rightsCopyright Elsevier B.V.
dc.rightsrestrictedAccess
dc.subjectCytosine hydrobromide
dc.subjectX-ray crystallography
dc.subjectHirshfeld surface
dc.subjectVibrational analysis
dc.subjectDSC and TGA analysis
dc.subjectHalogen ...π interaction
dc.titleN-H...Br, Br...π and π...π interactions toward self-assembly of the cytosine hydrobromide: crystal structure, infrared spectroscopy and thermal behavior
dc.typeArtículos de revistas


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