XRD Studies, Spectral Characteristics, TGA and DFT of 2,4-Diamino-6-phenyl-1,3,5-triazine: Phenylthioacetic Acid Cocrystal
S. Kumaresan *
Department of Biotechnology, Manonmaniam Sundaranar University, Tirunelveli–627 012, Tamilnadu, India
V. Velmurugan
Department of Chemistry, Manonmaniam Sundaranar University, Tirunelveli–627 012, Tamilnadu, India
P. Palanisamy
Department of Chemistry, Pioneer Kumaraswamy College, Nagercoil–629 003, Tamilnadu, India
N. Bhuvanesh
Department of Chemistry, Texas A&M University, College Station, Texas–7784, USA
R. Subramanian
Centre for Scientific and Applied Research, PSN College of Engineering and Technology, Melathediyoor, Tirunelveli- 627152, Tamilnadu, India
V. S. Pradosh
Department of Chemistry, Noorul Islam University, Kumaracoil, Thuckalay–629 180, Tamilnadu, India
P. Ramkumar
Department of Chemistry, Noorul Islam University, Kumaracoil, Thuckalay–629 180, Tamilnadu, India
*Author to whom correspondence should be addressed.
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