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Updated: Sep 25, 2025
06:35
Construction and Systematical Symmetric Studies of a Series of Supramolecular Clusters with Binary or Ternary Ammonium Triphenylacetates
Published on: February 15, 2016
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Conformational stability and structural analysis of methanethiol clusters: a revisit
Manish Kumar Tripathi1, Venkatnarayan Ramanathan1
1Department of Chemistry, Indian Institute of Technology (Banaras Hindu University) Varanasi Uttar Pradesh India vraman.chy@iitbhu.ac.in.
RSC Advances
|April 28, 2022
Summary
Computational chemistry predicts three stable structures for methanethiol dimers and trimers. New calculations align with experimental data, offering improved insights into molecular interactions and properties.
Area of Science:
- Computational Chemistry
- Quantum Chemistry
- Molecular Modeling
Background:
- Methanethiol (CH3SH) is a key sulfur-containing molecule.
- Understanding its aggregation behavior is crucial for various chemical processes.
- Previous computational studies provided limited structural and energetic data.
Purpose of the Study:
- To computationally investigate the stable structures of methanethiol dimers and trimers.
- To compare theoretical predictions with existing experimental data.
- To analyze the electronic properties and interaction energies of methanethiol aggregates.
Main Methods:
- Density Functional Theory (DFT) using B3LYP functional.
- Coupled-Cluster (CC) theory with various basis sets (cc-pV(D/T/Q)Z, cc-pVDZ).
- Atoms in Molecules (AIM), Frontier Molecular Orbital (FMO), Mulliken Charge (MC), and Natural Bond Orbital (NBO) analyses.
Main Results:
- Three distinct minima were predicted for both methanethiol dimers and trimers.
- B3LYP/cc-pVDZ predictions showed excellent agreement with experimental values, surpassing previous computational results.
- Interaction energy decreased with larger basis sets; dipole moments were reduced in aggregates.
- AIM, FMO, MC, and NBO analyses supported the predicted structures and properties.
Conclusions:
- The study provides accurate structural and energetic predictions for methanethiol aggregates.
- The findings enhance the understanding of non-covalent interactions in small sulfur-containing molecules.
- This work offers a reliable computational benchmark for future studies on methanethiol systems.
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