Crystalline and Spectroscopic Experimental Study of the Dinitromesithylen (DNM) Compared with the Theoretical Results - Université de Rennes Accéder directement au contenu
Communication Dans Un Congrès Année : 2014

Crystalline and Spectroscopic Experimental Study of the Dinitromesithylen (DNM) Compared with the Theoretical Results

Résumé

The aim by our group is to understand the behavior of the grouping Me starting from the study of mols. having a great symmetry. In this part of work, it is had the cryst. structure of the dinitromesitylen (DNM) who is solved starting from the diffraction of x-​rays starting from a monocrystal at the ambient temp. Parallel to the exptl. study, we undertook theor. calcns. conformation of the insulated mol. of DNM by using the methods of the DFT (D. Functional Theory)​. Calcns. of optimization of the mol. conformation of the DNM by using the chain of program GAUSSIAN03 and functional MPW1PW91, B3LYP level with the 6-​311G and LANL2DZ bases gave a conformation Cs with results very close to the expt. for the lengths and the angles of bond. The computation results obtained starting from the base set (6-​311G) and functional MPW1PW91 give for the conformation of Dinitromesitylen (DNM) a good agreement of about a 1.9​% for the lengths of bond and 1.2​% for the angles of bond compared with the results of the diffraction of x-​rays. Calcns. of Raman and infra-​red spectroscopy undertaken starting from the results of optimization by using same functional MPW1PW91 and B3LYP and the sets of bases 6-​311G LanL2DZ led to the values of frequencies very close to the exptl. results.

Domaines

Chimie
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Dates et versions

hal-01088558 , version 1 (29-06-2015)

Identifiants

Citer

O. Brihi, M.L. Medjroubi, N. Hamdouni, J. Meinnel, A. Boucekkine, et al.. Crystalline and Spectroscopic Experimental Study of the Dinitromesithylen (DNM) Compared with the Theoretical Results. 8th International Conference on Material Sciences, CSM8-ISM5, May 2012, Beyrouth, Lebanon. pp.179-184, ⟨10.1016/j.phpro.2014.07.026⟩. ⟨hal-01088558⟩
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