title: Experimental (FT-IR and FT-RS) and theoretical (DFT) studies of molecular structure and internal modes of [Mn(NH3)6](NO3)2.
abstract: Fourier-transform Raman and infrared spectra of [Mn(NH(3))(6)](NO(3))(2) were recorded and interpreted by comparison with respective theoretical spectra calculated using DFT method. The [Mn(NH(3))(6)](2+) cation equilibrium geometry with C(1) symmetry, harmonic vibrational frequencies, infrared and Raman scattering intensities were determined using B3LYP/LAN2LTZ+/6-311+G(d,p) level of theory. The band assignment was based on potential energy distribution (PED) of normal modes. The computations of NO(3)(-) anion frequencies were performed under assumption of D(3h) symmetry, using 6-311+G(d,p) basis set. In order do draw a comparison, additional calculations were performed separately for the [Cd(NH(3))(6)](NO(3))(2) and [Ni(NH(3))(6)](NO(3))(2). The computations were also carried out using selected modern exchange-correlation functionals. A sufficient general agreement between the theoretical and the experimental spectra has been achieved.
authors.affiliation: Department of Chemical Physics, Faculty of Chemistry, Jagiellonian University, Ingardena 3, 30-060 Kraków, Poland. druzbick@chemia.uj.edu.pl
authors.forename: Kacper
authors.initials: K
authors.lastname: Druzbicki
authors.forename: Edward
authors.initials: E
authors.lastname: Mikuli
mesh_terms: D000838:Anions / Q000737:chemistry; D008345:Manganese / Q000737:chemistry*; D015394:Molecular Structure; D009566:Nitrates / Q000737:chemistry*; D017550:Spectroscopy, Fourier Transform Infrared / Q000379:methods*; D013059:Spectrum Analysis, Raman / Q000379:methods*; D013816:Thermodynamics; D014732:Vibration
chemical_list: D000838:Anions; D009566:Nitrates; D008345:Manganese