New unsymmetrically substituted triazacyclohexanes: Synthesis, characterisation, antimicrobial properties and DFT study.

New five unsymmetrically substituted 1,3,5-triazacyclohexanes compounds, carrying aliphatic as well as aromatic substituent, were synthesized and structural analyses were performed by FTIR, 1 H NMR and single crystal X-ray techniques. Experimental research was complemented by quantum mechanical calculations. The present triazacyclohexane rings adopt a chair conformation by both R 1 substituents in axial positions and R 2 group in an equatorial form. Further, all compounds were screened for their anti-bacterial and anti-fungal properties. By revealing further insight into triazacyclohexanes systems, the data theoretically predicted and experimentally obtained in current research may be helpful guide for the medicinal chemists. [ABSTRACT FROM AUTHOR]