N-H center dot center dot center dot Br, Br center dot center dot center dot pi and pi center dot center dot center dot pi interactions toward self-assembly of the cytosine hydrobromide: Crystal structure, infrared spectroscopy and thermal behavior

Autor(es)

Tenorio, Juan C. ^[1] ; Correa, Rodrigo S. ^[2] ; Batista, Alzir A. ^[2] ; Ellena, Javier ^[1]

Afiliação do(s) autor(es)

^[1] Univ Sao Paulo, Inst Fis Sao Carlos, Dept Fis & Informat, BR-13560970 Sao Carlos, SP - Brazil

^[2] Univ Fed Sao Carlos, Dept Quim, BR-13561901 Sao Carlos, SP - Brazil

• Tipo de documento: Artigo Científico
• Fonte: Journal of Molecular Structure; v. 1048, p. 274-281, SEP 24 2013.
• Citações Web of Science: 5

Resumo

The cytosine hydrobromide (CytHBr) was obtained and studied by single-crystal X-ray diffraction, FT-IR spectroscopy and thermal analysis. This salt crystallizes in the P2(1)/n space group with one ionic-pair CytH(+)Br(-) in the asymmetric unit. The CytHBr compound forms centrosymmetric R-2(2) (8) dimers, linking the cationic units (CytH(+)) in infinite strands of ionic pairs arranged in zigzag layers, connected by pi center dot center dot center dot pi and pi center dot center dot center dot Br- interactions. Also, the Hirshfeld Surface (HS) and fingerprint plots were used to explore the H center dot center dot center dot Br, C center dot center dot center dot H, C center dot center dot center dot C, C center dot center dot center dot N, C center dot center dot center dot O and C center dot center dot center dot 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. (c) 2013 Elsevier B.V. All rights reserved. (AU)

• Processo FAPESP: 09/08131-1 - Complexos de rutênio com ligantes de interesse biológico: aspectos químicos, estruturais e avaliação de suas citotoxicidades em células tumorais
• Beneficiário: Rodrigo de Souza Corrêa
• Modalidade de apoio: Bolsas no Brasil - Doutorado