Abstract
The conformational stability and structure of trichloromethylsulfonyl isocyanate were investigated by utilizing ab intio calculations. The computations were carried out at DFT-B3LYP/6-311++G** and MP2/6-311++G** levels. The calculation predicted the stability of a single gauche conformer for this molecule at ambient temperature. The vibrational frequencies of the gauche conformer were computed at DFT-B3LYP/6-311++G** level with diffuse and polarization functions in a valence triple-zeta basis set. Normal coordinate calculations were carried out and the potential energy distributions PED were calculated for the stable gauche conformer of the molecule. The calculated vibrational frequencies were compared to those obtained experimentally for similar molecules.
| Original language | English |
|---|---|
| Pages (from-to) | 219-227 |
| Number of pages | 9 |
| Journal | Journal of Molecular Structure: THEOCHEM |
| Volume | 548 |
| Issue number | 1-3 |
| DOIs | |
| State | Published - 30 Jul 2001 |
Bibliographical note
Funding Information:The authors gratefully acknowledge the support of this work by King Fahd University of Petroleum and Minerals.
Keywords
- Ab initio calculations
- Normal coordinate analysis
- Trichloromethylsulfonyl isocyanate
- Vibrational assignments
ASJC Scopus subject areas
- Biochemistry
- Condensed Matter Physics
- Physical and Theoretical Chemistry