XRD Studies, Spectral Characteristics, TGA and DFT of 2,4-Diamino-6-phenyl-1,3,5-triazine: Phenylthioacetic Acid Cocrystal

Main Article Content

S. Kumaresan
V. Velmurugan
P. Palanisamy
N. Bhuvanesh
R. Subramanian
V. S. Pradosh
P. Ramkumar

Abstract

The title compound was prepared crystallizing together the co-formers namely, 2,4-diamino-6-phenyl-1,3,5-triazine (DAPT) and phenylthioacetic acid (PTAA) in methanol. The compound crystallized in the orthorhombic space group Pca21 with a = 12.384(2) Å, b = 18.698 (3) Å, c = 7.0428(11) Å, V = 1630.8(5) Å3, and Z = 4. The compound existed as a 1:1 cocrystal. The dihedral angle between the two formers is 50.89(9)°. The primary and secondary interactions between DAPT and PTAA form two different discrete chains C(3) that link the DAPT ribbons in adjacent layer. Mass spectra indicate the transfer of a carboxylic acid proton to form PTAA to the nitrogen of DAPT.

Keywords:
Molecular cocrystal, DAPT:PTAA, XRD, mass, TGA, DFT

Article Details

How to Cite
Kumaresan, S., Velmurugan, V., Palanisamy, P., Bhuvanesh, N., Subramanian, R., S. Pradosh, V., & Ramkumar, P. (2017). XRD Studies, Spectral Characteristics, TGA and DFT of 2,4-Diamino-6-phenyl-1,3,5-triazine: Phenylthioacetic Acid Cocrystal. Asian Journal of Chemical Sciences, 2(4), 1-11. https://doi.org/10.9734/AJOCS/2017/32615
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Original Research Article