Computational design of molecularly imprinted polypyrrole biosensor for urea detection: A density functional theory study

The aim of this study was to perform a rational design for molecularly imprinted polymer (MIP) preparation, by using pyrrole as the functional monomer for urea detection. Theoretical optimization and frequency calculations were employed at M۰۶-۲X/۶–۳۱۱++G(d,p) level of theory. As main results, the proper molar ratio was ۴:۱ (pyrrole/urea), and divinylbenzene was the most appropriate crosslinking agent for this MIP. Theoretical IR analysis revealed the formation of strong hydrogen bonds between N–H group of pyrroles and oxygen atom of urea molecule. Finally, this research constitutes a useful protocol to predict optimal conditions, which can considerably reduce time and cost on MIPs synthesis.