Theoretical support for the enhancement of infrared spectrum signals by derivatization of phthalic acid esters using a pharmacophore model

Three-dimensional quantitative structure-activity relationship pharmacophore models of phthalic acid ester (PAE) infrared characteristic vibration spectrum signals were constructed. Then, three PAEs were substituted with hydrophobic groups using the optimal pharmacophore model. The results showed that the pharmacophore model (Hypo 1) was significant and that 16 PAE derivatives were generated. The infrared characteristic vibration spectrum signals of three derivatives were increased by 76.98, 26.49, and 16.42%. The substitution reaction orders were determined, and the enhancement mechanisms of PAEs were analyzed. The findings provide theoretical support for the development of technology to enhance infrared spectrum signals.