Modeling prepolymerization step of a serotonin imprinted polymer.

Area of Science:

• Polymer Chemistry
• Computational Chemistry
• Materials Science

Background:

• Molecular imprinting is a key technique for creating synthetic polymers with specific binding sites.
• Non-covalent imprinting offers flexibility in monomer selection and target molecule design.
• Understanding the role of solvents is crucial for optimizing imprinting processes.

Purpose of the Study:

• To investigate the role of Dimethyl sulfoxide (DMSO) in the formation of serotonin imprinted polymers (MIPs) using computational methods.
• To elucidate the interactions between the template molecule, functional monomer, and solvent during the non-covalent imprinting process.
• To provide insights into the cavity formation mechanism in MIP synthesis.

Main Methods:

• Density Functional Theory (DFT) calculations at the ωB97XD/6-31++G(d,p) level.
• Polarizable Continuum Model (PCM) for solvent effect calculations.
• Computational Infrared (IR) spectroscopy to analyze molecular interactions.

Main Results:

• Computational modeling revealed that DMSO plays a critical role in controlling the size and shape of the polymer cavity.
• Hydrogen bonding and dispersive interactions between DMSO and other components were identified as key factors in MIP formation.
• Computational IR spectra clearly indicated specific interaction modes, complementing experimental limitations.

Conclusions:

• DMSO significantly influences the non-covalent molecular imprinting process for serotonin recognition.
• The study provides a detailed computational model for the serotonin-acrylamide-DMSO system.
• This work may pave the way for developing general computational protocols for other molecular imprinting applications.