title: Fourier-transform infrared and Raman spectra, and ab initio calculations for cadmium-n-di-iso-propylphosphorylguanidine-di-chloride (CdDPGCl2) complex.
abstract: Cadmium-n-di-isopropylphosphorylguanidine-di-chloride (CdDPGCl2) was synthesized in the solid phase and characterized previously. The Fourier transform infrared and Raman spectra of (CdDPGCl2) in the solid state were recorded and analyzed. Emphasis was placed on the vibrational assignment of the [(O2P=O-[CdCl2]-HN=C) fragment of the complete molecular structure. With the aim of assisting the vibrational assignment of the experimental spectra, a comparison with the spectra of N-di-isopropylphosphorylguanidine ligand was carried out and ab initio calculations have been performed with several effective core potentials and valence basis sets (Hay-Wadt (HW) and Stevens-Basch-Krauss (SBK)). Due to our limited computational resources, hydrogen atoms replaced the isopropyl groups. The calculated geometrical parameters showed excellent agreement with the experimental, as well as the RHF/MP2 calculated infrared wave numbers, when compared to the IR/Raman experimental wave numbers.
authors.affiliation: Departamento de Físico-Química, Instituto de Química, Universidade Federal Fluminense, Rio de Janeiro, Brazil. claudio@tellez.com
authors.forename: Claudio A
authors.initials: CA
authors.lastname: Téllez
authors.forename: Eduardo
authors.initials: E
authors.lastname: Hollauer
authors.forename: Judith
authors.initials: J
authors.lastname: Felcman
authors.forename: Damiana C N
authors.initials: DC
authors.lastname: Lopes
authors.forename: Renata A
authors.initials: RA
authors.lastname: Cattapan
mesh_terms: D019187:Cadmium Compounds / Q000737:chemistry*; D006146:Guanidines / Q000737:chemistry; D017550:Spectroscopy, Fourier Transform Infrared; D013059:Spectrum Analysis, Raman
chemical_list: D019187:Cadmium Compounds; D006146:Guanidines; C416026:N,N-diisopropylphosphorylguanidine