| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 7673566 | Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy | 2013 | 13 Pages |
Abstract
- 5-Nitro-2-furoic acid are studied by HF and B3LYP for monomer and dimer.
- All results are compared with experimental FT-IR and FT-Raman spectra.
- The thermodynamic parameters were obtained for the range of temperature 100-1000Â K.
- The chemical parameters were calculated from the HOMO and LUMO values.
Related Topics
Physical Sciences and Engineering
Chemistry
Analytical Chemistry
Authors
V. Balachandran, S. Rajeswari, S. Lalitha,