研究目的
To conduct extensive vibrational spectroscopic investigations along with theoretical quantum chemical studies on 2-methoxy-1,3-dioxolane (MDOL) to understand its molecular structure, electronic properties, and thermodynamic properties using DFT and QTAIM approaches.
研究成果
The complete molecular structural parameters, fundamental vibrational frequencies, and thermodynamic properties of the optimized geometry of MDOL have been reported for the first time using DFT calculations. The study provides a comprehensive understanding of the molecular structure, electronic properties, and thermodynamic properties of MDOL, which could be beneficial for pharmaceutical discipline and molecular drug designing.
研究不足
The theoretical calculations belong to isolated molecules in gaseous phase, while the experimental results belong to molecules in liquid state, leading to slight discrepancies in bond lengths and angles.
1：Experimental Design and Method Selection:
The study employed DFT/B3LYP method for quantum chemical calculations and vibrational spectroscopic investigations. The experimental spectral data (FT-IR and FT-Raman) were compared with theoretical data.
2：Sample Selection and Data Sources:
The compound 2-methoxy-1,3-dioxolane (MDOL) was purchased from Sigma Aldrich Chemical Suppliers with a stated purity of 98%.
3：8%. List of Experimental Equipment and Materials:
3. List of Experimental Equipment and Materials: FT-IR spectrum was recorded on a NEXUS 670 spectrophotometer equipped with an MCT detector. FT-Raman spectrum was recorded on a NEXUS 670 spectrophotometer equipped with Raman module accessory. 1H and 13C NMR spectra were recorded on a BRUKER HC400 instrument.
4：Experimental Procedures and Operational Workflow:
The FT-IR spectrum was recorded in the wavenumber region 4000-400 cm-
5：The FT-Raman spectrum was recorded in the wavenumber region 3500-100 cm-Data Analysis Methods:
The vibrational assignments were made based on the spectral regions of the respective modes and with the help of Gauss View 5.0 visualization program. The calculated vibrational frequencies were compared with experimental results.
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