Polarized IR and Raman spectra and ab initio calculations for bis(guanidine) zirconium bis(nitrilotriacetate) hydrate single crystal [C(NH2)3]2{Zr[N(CH2COO)3]2}(H2O)—The new laser Raman converter

Fourier transform polarized IR and Raman spectra of bis(guanidine) zirconium bis(nitrilotriacetate) hydrate single crystal [C(NH2)3]2{Zr[N(CH2COO)3]2}(H2O) have been measured in the regions 30–4000 and 80–4000 cm−1 and correlated with X-ray structural data. The factor group analysis has been applied in the discussion of the dichroic dependence of the vibrational modes. The assignment of the internal vibrations for the {[Zr(nitrilotriacetate)2]}2− complex ion has been based on the ab initio quantum chemical calculations. The usefulness of the studied crystal as Raman laser converter was analyzed basing on the comparison of the spontaneous and stimulated Raman spectra.