Having gained chemical understanding at molecular level, chemistry graduates may choose to apply this knowledge in almost unlimited ways, as it can be used to analyze all matter and therefore our entire environment. 56-17-7, Name is 2,2′-Disulfanediyldiethanamine dihydrochloride, belongs to thiazines compound, is a common compound. In a pantent, author is Ramos Rodriguez, Omar Alejandro, once mentioned the new application about 56-17-7, COA of Formula: https://www.ambeed.com/products/56-17-7.html.
Synthesis, crystal structure, antioxidant activity and dft study of 2-aryl-2,3-dihydro-4H-[1,3]thiazino[3,2-a]benzimidazol-4-One
The compound 2-aryl-2,3-dihydro-4H- [1,3]thiazino[3,2-a]benzimidazol-4-one (C16H12N2OS) (III) was synthesized. The compound crystallized in a monoclinic crystal system with P2(1)/c space group as revealed by mono-crystal X-ray diffraction. The X-ray analysis and density functional theory complementary calculations showed that noncovalent C-H center dot center dot center dot pi interactions between the benzimidazole system and the thiazine ring form a dimerization along the direction of the b axes, additionally pi center dot center dot center dot pi interactions were found between the benzene rings. The C12, in the thiazine ring, has a distortion angle (41.69 degrees) respect to the plane of benzimidazole. The intermolecular interactions in the crystal structure were quantified and analyzed using Hirshfeld surface analysis. The predominant interaction within the crystalline structure was found to be H center dot center dot center dot H interaction. On the other hand, antioxidant activity of the C16H12N2OS system was studied using the DPPH center dot and ABTS center dot(+) assay. Using the energy profile for the reaction of DPPH center dot with III it was demonstrated that the antioxidant activity is carried out through HAT (H12) mechanism where conjugation of the radical can occur between the C12 of the thiazine ring and the aromatic ring, this was confirmed by a H function calculation. The importance of this study focuses on the promising range of biological activities and molecular characteristics of the synthesized compound (III). (C) 2019 Elsevier B.V. All rights reserved.
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Reference:
Thiazine – an overview | ScienceDirect Topics,
,Thiazine | C4H5NS – PubChem