| Full text | |
| Author(s): |
Correa, Rodrigo S.
[1, 2]
;
Barolli, Joao P.
[1]
;
Ribeiro, Leandro
[2]
;
Batista, Alzir A.
[1]
;
Ellena, Javier
[2]
;
Andrade, Marcelo B.
[2]
Total Authors: 6
|
| Affiliation: | [1] Univ Fed Sao Carlos UFSCar, Dept Quim, BR-13561901 Sao Carlos, SP - Brazil
[2] Univ Sao Paulo, Inst Fis Sao Carlos, Dept Fis & Informat, BR-13560970 Sao Carlos, SP - Brazil
Total Affiliations: 2
|
| Document type: | Journal article |
| Source: | Journal of Molecular Structure; v. 1000, n. 1-3, p. 155-161, AUG 10 2011. |
| Web of Science Citations: | 4 |
| Abstract | |
In this study, the molecular structure and conformational analyses of the 4-isopropylthioxanthone (4-ITX) are reported according to experimental and theoretical results. The compound crystallizes in the centrosymmetric P (1) over bar space group with only one molecule in the asymmetric unit, presenting the most stable conformation, in which the three fused-rings adopt a planar geometry, and the isopropyl group assumes a torsional angle with less sterical hindrance. The structural and conformational analyses were performed using theoretical calculations such as Hartree-Fock (HF), DFT method in combination with 6-311G(d,p) and 6-31++G(d,p) and the results were compared with infrared spectroscopy (FT-IR) and X-ray diffraction (XRD). The supramolecular assembly of 4-ITX is kept by non-classical C-H center dot center dot center dot O hydrogen bonds and weak interactions such as pi-pi stacking. 4-ITX was also studied by (1)H and (13)C NMR spectroscopy. UV-Vis absorption spectroscopic properties of the 4-ITX showed the long-wavelength maximum shifts towards high energy when the solvent polarity increases. (C) 2011 Elsevier B.V. All rights reserved. (AU) | |
| FAPESP's process: | 09/08131-1 - Ruthenium complexes containing ligands with biologic interest: chemical and structural aspects and evaluation of their citotoxicity against tumoral cells |
| Grantee: | Rodrigo de Souza Corrêa |
| Support Opportunities: | Scholarships in Brazil - Doctorate |