Synthesis, Characterization, Reactivity, and Antibacterial Studies of Triethylammonium-3-silatranylpropyldithiocarbamate, Spectroscopic, and Quantum Mechanical Studies of 3-(Silatranyl)propylammonium Chloride

• Published in: Synthesis and reactivity in inorganic, metal-organic, and nano-metal chemistry metal-organic, and nano-metal chemistry, 2012-07, Vol.42 (6), p.823-832
• Main Authors: Singh, Raghubir, Puri, Jugal Kishore, Chahal, Varinder Kaur, Sharma, Raj Pal, Kohli, Sabeta, Kant, Rajni, Gill, Baljinder Singh
• Format: Article
• Language: English
• Subjects: 3-aminopropylsilatrane; DFT; dithiocarbamate; metal complexes; Triethylammonium-3-silatranylpropyl- dithiocarbamate
• ISSN: 1553-3174; 1553-3182
• DOI: 10.1080/15533174.2011.618474

3-aminopropylsilatrane (1) was crystallized as its hydrochloride salt, 3-(silatranyl)propylammonium chloride (2), which was confirmed by spectroscopic and X-ray diffraction studies. Single-crystal X-ray data revealed orthorhombic crystal system (space group = P2 1 2 1 2 1 ) with three molecules packed in an asymmetric unit cell. Herein, a special emphasis on the experimental and computational methods is given to study the geometric and spectroscopic parameters of 3-(silatranyl)propylammonium chloride (2). The scaled values of vibrational frequencies were obtained by using different basis sets. To study the reactivity of 1 toward nucleophilic addition reactions, it was treated with CS 2 in the presence of triethylamine, which resulted in a novel silatrane, triethylammonium-3-silatranylpropyldithiocarbamate (4). Due to its ability to act as bidentate ligand (L), reactivity of 4 was studied by reacting it with Cu(II), Co(II), Ni(II), and Pd(II) metal salts. The composition, nature of bonding, and geometry of complexes have been deduced from elemental analysis, and infrared and electronic spectral studies. The electronic and vibrational absorption spectra of these complexes indicated the formation of Cu(II), Ni(II), and Pd(II) complexes in 1: 2 ratio but 1:3 ratio (M:L) in Co(II) complex. Compound 4 is found to be moderately active against some bacteria such as Esherichia coli, Bacillus subtillus, and Staphylococcus aureus.