Computational study and spectroscopic investigations of the [Zn(phen)2(cnge)(H2O)](NO3)2.H2O complex

NORA B. OKULIK; JUAN J. MARTÍNEZ MEDINA; MARÍA S. ISLAS; CARLOS A. FRANCA; PATRICIA A.M. WILLIAMS

Santiago de Chile

Congreso; 10th Congress of the World Association of Theoretical and Computational Chemists (WATOC 2014).; 2014

Pontificia Universidad Católica de Chile

The X-ray diffraction data of the [Zn(phen)2(cnge)(H2O)](NO3)2.H2O complex was employed to optimize the geometry of the complex using tools from the density functional theory as implemented in the Gaussian 09 package. The cation complex geometry optimization was carried out considering both cyanoguanidine tautomers (cyanoimine and cyanoamine). The optimizations were accomplished using the Becke´s density functional for exchange with the gradient-corrected correlation functional due to Lee et al. a combination that gives rise to the known B3LYP method. Vibrational calculations at the same level of theory were performed to determine the consistency of the minimum in the potential energy surface and to assign the theoretical infrared spectra. The theoretical infrared spectra of two optimized complexes were summarized and compared with the experimental spectra. The vibrational assignments were performed and findings of theoretical calculations agree with those obtained from experimental spectra.