SYNTHESIS, EXPERIMENTAL AND THEORETICAL STRUCTURAL AND VIBRATIONAL STUDY OF 2- (2- FURYL)-4, 5- DIHYDROIMIDAZOLE

J. ZINCZUK; A. E. LEDESMA; S. A. BRANDÁN; J. J. LÓPEZ- GONZÁLEZ; O. E. PIRO; A. BEN ALTABEF

Estambul, Turquía

Congreso; XXVIII European Congress on Molecular Structure; 2006

In this work we reported the synthesis, and the IR, Raman and RMN spectra of 2- (2- furyl)-4, 5-Dihydroimidazole. The crystalline structure was determined by X-Ray diffraction and it was found that the crystals of the above titled species belong to the orthorhombic system as well as to the Pcab space group. The theoretical molecular structure and vibrational properties were obtained using the Density Functional Theory (DFT) method, with the B3LYP functional and the 6-31 G* and 6-311++G** basis sets, as implemented into GAUSSIAN 03. A comparative analysis of the different used theoretical methods in supporting the assignment of the spectral bands to the fundamental normal modes of the molecule was performed. The 6-311++G** basis set produced the best results after to accomplish a scaling of the theoretical force constants by using the SQM method by Pulay et al (1). Both the data relatives to its vibrational spectrum and those coming from the theoretical calculations of its molecular geometric parameters in the isolated molecule approach showed the possible existence of two stable conformers for the of 2- (2- furyl)-4, 5-Dihydroimidazole in gas phase. The geometries of both were optimised by means of the mentioned method