| Autor: |
Medjroubi, Mohamed Larbi, Brihi, Ouarda, Hamdouni, Noudjoud, Boudjada, Ali, Meinnel, Jean |
| Zdroj: |
Advanced Materials Research; August 2011, Vol. 324 Issue: 1 p209-212, 4p |
| Abstrakt: |
The crystal structure of Dibromonitrotoluen (DBNT) obtained at the ambient temperature 293k from the X-ray diffraction crystallizes in the space group P-1 with 2 molecules by mesh. The crystal growth is made along the a axis. In parallel with this study, a theoretical calculation of molecular conformation from the density functional theory (DFT) carried out using the Gaussian03 chain program in the case of isolated molecule, led to results of Optimization very close to the experiment. The molecular conformation calculations were made from two different functional the B3LYP and MPW1PW91. The values of bond lengths obtained from the functional MPW1PW91 and base set 6-311G are very close to the experiment with a gap of 1.25% (2.14% for the B3LYP) while for bond angles, calculation results are better for functional B3LYP (Lan2DZ) 0.95% and 1.02% for MPW1PW91.In this work a study of internal modes of Dibromonitrotoluen (DBNT) is presented, while comparing the infrared spectroscopic experimental results and the DFT studies of the isolated molecule. This material is a good probe to test the model precision and the calculated methods used to interpret dynamic properties by experimental spectroscopy. |
| Databáze: |
Supplemental Index |
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