Structural and vibrational studies on 1-(5-methyl-[1,3,4] thiadiazol-2-yl)-pyrolidin-2-ol

Area of Science:

• Computational Chemistry
• Molecular Spectroscopy
• Organic Chemistry

Background:

• Vibrational spectroscopy (FT-Raman and FT-IR) provides insights into molecular structure and dynamics.
• Density Functional Theory (DFT) is a powerful computational tool for predicting molecular properties.
• Understanding molecular stability is crucial for chemical applications.

Purpose of the Study:

• To investigate the vibrational properties of 1-(5-methyl-[1,3,4]thiadiazol-2-yl)-pyrolidin-2-ol (MTPN) in the solid state.
• To interpret the FT-Raman and FT-IR spectra using theoretical calculations.
• To explore the electronic structure and stability of the MTPN molecule.

Main Methods:

• Recording FT-Raman and FT-IR spectra of MTPN in the solid state.
• Performing DFT calculations at the 6-311++G (d,p) level to determine equilibrium geometries and vibrational frequencies.
• Analyzing theoretical results using Total Energy Distribution (TED) and Natural Bond Orbital (NBO) methods.
• Calculating HOMO-LUMO energy gap for stability assessment.

Main Results:

• Detailed interpretation of experimental FT-Raman and FT-IR spectra was achieved through DFT calculations.
• Calculated molecular parameters include bond lengths, bond angles, and dihedral angles.
• Intramolecular charge transfer and hyperconjugative interactions were analyzed using NBO.
• The calculated energy gap suggests that the MTPN molecule possesses significant stability.

Conclusions:

• The study successfully correlated experimental vibrational spectra with theoretical predictions for MTPN.
• DFT calculations provide valuable insights into the electronic structure and stability of the molecule.
• The findings contribute to a deeper understanding of thiadiazole derivatives and their properties.