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MP2, DFT and ab initio calculations on thioxanthone
Alireza Salimi Beni1, Alireza Najafi Chermahini, Hashem Sharghi
1Department of Chemistry, Faculty of Science, Yasouj University, Yasouj 75918-74831, Iran. salimibeni@mail.yu.ac.ir
Summary
Computational methods, including Density Functional Theory (DFT), reveal thioxanthone
Area of Science:
- Computational Chemistry
- Quantum Chemistry
- Molecular Modeling
Background:
- Thioxanthone is a significant organic molecule with various applications.
- Understanding its structural and electronic properties is crucial for further research.
Purpose of the Study:
- To investigate the molecular structure, vibrational frequencies, and electronic absorption spectra of thioxanthone.
- To evaluate the accuracy of different computational methods (DFT, HF, MP2) for predicting thioxanthone's properties.
Main Methods:
- Ab initio calculations including Hartree-Fock (HF) and Møller-Plesset perturbation theory (MP2).
- Density Functional Theory (DFT) using the B3LYP functional.
- Configuration Interaction Singles (CIS) method for electronic spectra.
- Standard 6-31+G(d,p) basis set.
Main Results:
- MP2 calculations predicted a butterfly conformation for thioxanthone.
- Calculated vibrational frequencies showed good agreement with experimental Infrared (IR) spectra.
- Theoretical electronic absorption spectra were computed.
- B3LYP-DFT accurately predicted Nuclear Magnetic Resonance (NMR) properties ((13)C and (1)H).
Conclusions:
- Computational methods, particularly DFT, provide reliable predictions for thioxanthone's structural and spectroscopic properties.
- The study validates the use of these theoretical approaches for characterizing similar organic molecules.
- Good agreement between theoretical and experimental data was achieved across various properties.
