DFT calculation of the chromyl nitrate, CrO2(NO3)2

Structural and Vibrational Study on Chromyl Acetate in Different Media

“…In chromyl acetate a similar observation is found. This fact was explained on the basis of the delocalized and/or bonding characters of the relevant molecular orbitals (MO), as observed in the series of the VO 2 X 2 -anions [58] and chromyl nitrate [10]. The atomic orbital coefficients (AO) for Cr atom of chromyl acetate (d-type orbitals) using 6-31G * and 6-311++G** basis sets are observed in Table 2.5.…”

“…Similar to the experimental structure of chromyl nitrate [11], also with B3LYP calculations, we can represent the coordination around Cr as derived from a severely distorted octahedron where the acetate groups act as bidentate ligands and are asymmetrically bonded to Cr. The bond orders, expressed by Wiberg's indexes for chromyl acetate are given in Tables 2.3 and 2.4 and are compared with the values obtained for chromyl nitrate [10]. In this compound the chromium atom forms six bonds using 6-311++G** basis sets, two Cr=O bonds (bond order 1.9582), two Cr-O (bond order 0.5502), and two Cr / O (bond order 0.1837).…”

“…In a previous paper we could assign some of the observed bands in the infrared spectrum and for this their vibrational properties remain only partially characterized [8]. The study of compounds that contain chromyl groups [8][9][10][11] is interesting because depending of the ligand they can act with different coordination modes. In the chapter above, the structure and vibrational properties of the chromyl nitrate compound, CrO 2 (NO 3 ) 2 were studied by means of the Density functional theory [10].…”

“…The study of compounds that contain chromyl groups [8][9][10][11] is interesting because depending of the ligand they can act with different coordination modes. In the chapter above, the structure and vibrational properties of the chromyl nitrate compound, CrO 2 (NO 3 ) 2 were studied by means of the Density functional theory [10]. In this chapter, the geometries and the harmonic vibrational frequencies for chromyl acetate were evaluated at the B3LYP/ Lanl2DZ, B3LYP/6-31G*, and B3LYP/6-311++G levels of theory.…”

“…In this way, with the aid of calculations it was possible the assignment of all the observed bands in the vibrational spectra for the compound taking into account the type of coordination adopted by the acetate groups as monodentate and bidentate. In addition, as the nitrate group, the acetate group is an interesting ligand because it presents different coordination modes: monodentate or bidentate [8][9][10][11][12][13][14][15][16][17][18][19][20][21][22][23].…”