| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 1233600 | Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy | 2011 | 11 Pages |
Abstract
- The analysis of FTIR and FT-Raman spectra of 2,3-hexadiene has been proposed.
- DFT calculations have been performed giving energies and optimised structures.
- Harmonic frequencies, depolarization ratios, IR intensities and Raman activities were computed.
- Molecular electro static potential, total density distribution and frontier orbital energy levels were constructed.
- The stable geometry of the compound has been determined from the potential energy scan.
Related Topics
Physical Sciences and Engineering
Chemistry
Analytical Chemistry
Authors
A. Jayaprakash, V. Arjunan, S. Mohan,