Synthesis, characterization, thermal studies, Hirshfeld surface analysis and DFT study of a strontium(II) thiocyanate complex templated by hexamethylenetetramine

• Published in: Journal of molecular structure Vol. 1309; p. 138232
• Main Authors: Milo, Tambua Neville, Nono, Jean Hubert, Tabong, Che Dieudonné, Kor, Ndikontar Maurice, Ondoh, Agwara Moise, Yufanyi, Divine Mbom
• Format: Journal Article
• Language: English
• Published: Elsevier B.V 05.08.2024
• Subjects: Crystal structure; DFT; Hexamethylenetetramine; Hirshfeld surface; Strontium; Thiocyanide; Strontium; Hexamethylenetetramine; DFT; Crystal structure; Hirshfeld surface; Thiocyanide
• ISSN: 0022-2860; 1872-8014
• DOI: 10.1016/j.molstruc.2024.138232

•A strontium thiocyanate coordination compound templated by hexamethylenetetramine [Sr(H2O)6(SCN)2]·2HMTA synthesized for the first time.•Synthesis method is benign and employing cost-effective and ecofriendly reagents.•A highly intricate H-bonding (O–H···CHMTA, O–H···NHMTA, C12–H12···S1 and C–H···N) network between [Sr(H2O)6(SCN)2] and HMTA molecules leading to chains and rings of different sizes, which leads to 3D supramolecular framework.•H—H interactions contribute the highest (30.5 %) to the HS of the repeating unit.•The complex could be a suitable precursor for SrO or SrS nanoparticles. The synthesis and structural characterization of a strontium thiocyanate coordination compound with hexamethylenetetramine [Sr(H2O)6(SCN)2]·2HMTA has been reported. The complex crystallizes in the monoclinic space group P21/c. This air-stable and water-soluble complex undergoes thermal decomposition in several steps. The molecules are assembled into a stable 3D supramolecular assembly via O–H···S and O–H···N stacking interactions. The supramolecular contacts in the complex were investigated and visualized through a detailed analysis of the Hirshfeld surface (HS) and 2D fingerprint plots to quantify the interactions within the crystal structure. The noncovalent interactions were analysed using the Bader's quantum theory of “atoms in molecules” (QTAIM) and the noncovalent interaction plot (NCI plot) and rationalized using molecular electrostatic potential surface calculations. The binding energies associated with the noncovalent interactions observed in the crystal structures and the interplay between them have been calculated using theoretical DFT calculations. The AIM, NCI and HOMO-LUMO profiles substantiate the H-bond classification. This study demonstrated a good correlation between experimental and theoretical data. [Display omitted]