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The solvent effects on dimethyl phthalate investigated by FTIR characterization, solvent parameter correlation and
Yi Chen1, Hui Zhang1, Wenzhao Zhou1
1Department of Chemistry, Zhejiang Institute of Metrology, Tianmushan Road No. 222, Hangzhou 310007, Zhejiang, PR China.
Summary
This study reveals how organic solvents affect dimethyl phthalate (DMP) vibrations. Alkanols cause unique spectral shifts, indicating specific hydrogen bonding interactions and "screening effects" in DMP-solvent systems.
Area of Science:
- * Physical Chemistry
- * Spectroscopy
- * Computational Chemistry
Background:
- * Dimethyl phthalate (DMP) is a common plasticizer whose interactions with solvents are not fully understood.
- * Solvent effects can significantly alter molecular properties and reactivity.
Purpose of the Study:
- * To investigate the influence of various organic solvents on the vibrational spectra of DMP.
- * To elucidate the nature of solvent-DMP interactions using spectroscopic and computational methods.
Main Methods:
- * Fourier Transform Infrared (FTIR) spectroscopy to characterize DMP in 17 organic solvents.
- * Correlation of spectral shifts with empirical solvent parameters (AN, G, LSER).
- * Density Functional Theory (DFT) ab initio calculations.
Main Results:
- * Distinct spectral shifts (νCO) were observed, categorized into Band I (non-alkanols, alkanol polymers) and Band II (alkanol hydrogen bonding).
- * Non-specific solvent effects explained Band I, while hydrogen bonding and
- screening effects
- influenced Band II.
- * DFT calculations supported hydrogen bonding between DMP and ethanol polymers/monomers, with selectivity based on steric and electronic factors.
Conclusions:
- * Solvent polarity and hydrogen bonding capabilities dictate the observed spectral changes in DMP.
- *
- Screening effects
- in alkanol polymers influence interactions.
- * Hydrogen bonding interactions are selective, favoring specific DMP carbonyl groups and less associated alkanol polymers.
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