Computational and Experimental Comparison of Molecularly Imprinted Polymers Prepared by Different Functional...

Area of Science:

• Polymer Chemistry
• Computational Chemistry
• Materials Science

Background:

• Advancements in computational chemistry provide insights into rational molecularly imprinted polymer (MIP) design.
• This study focuses on developing quantitative parameters to assess imprinting efficiency and elucidate MIP formation mechanisms.

Purpose of the Study:

• To combine simulation and experimental methods for evaluating imprinting efficiency.
• To explore the formation mechanism of MIPs.
• To establish quantitative parameters for MIP evaluation.

Main Methods:

• Utilized quantum chemical (QC) calculations and molecular dynamics (MD) simulations to investigate the pre-polymerization system of sulfadimethoxine (SDM).
• Prepared MIPs on silica gel surfaces using surface-initiated supplemental activator and reducing agent atom transfer radical polymerization (SI-SARA ATRP).

Main Results:

• QC calculations indicated higher bonding energies between carboxylic monomers and template molecules compared to carboxylic ester monomers.
• MD simulations corroborated QC findings on hydrogen bonding sites.
• Defined effective binding number (EBN) and maximum hydrogen bond number (HBNMax) as quantitative parameters for imprinting efficiency.
• Determined the optimal template to monomer molar ratio as 1:3 based on EBN and collision probability.

Conclusions:

• The proposed monomer screening method is applicable to future pre-polymerization systems with diverse templates and monomers.
• The quantitative parameters (EBN, HBNMax) offer a novel approach to evaluating MIPs.