Synthesis, Spectroscopic Characterization and DFT Calculations of a Novel Lanthanum Complex of Ferrocenyl Dithiophosphonate

In this study, a novel lanthanum complex based on ferrocenyl (Fc) dithiophosphonate was synthesized and characterized, and quantum chemical calculations were performed.The reaction of 2,4-diferrocenyl-1,3-dithiadiphosphetane disulfide dimer [FcP(µ-S)S]2 (ferrocenyl Lawesson reagent: FcLR) with isopropyl alcohol ( i Pr) gave the O-alkyl ester ([FcPS(OR)SH], R= i Pr), and the ester was converted to its ammonium salt, [NH4L] (1), where L was the ferrocenyl phosphonodithioate anion.A novel lanthanum complex was prepared by the reaction of [NH4L] with the salt of La(NO3)3 • 6H2O in tetrahydrofuran solvent, thus giving [[LaL2]NO3 • 4H2O] (2).The synthesized compounds were characterized using ( 1 H, 31 P) nuclear magnetic resonance, Fourier transform infrared, thermal, and elemental analysis.Density functional calculations of both compounds were performed in order to obtain valuable information about the electronic structures, properties, and reactivity of the synthesized molecules.Optimized geometries, molecular electrostatic potential surface, and HOMO-LUMO orbitals of the compounds 1 and 2 were calculated with a 6-311G(d, p) basis set using density functional theory and B3LYP functional.LanL2DZ with an effective core potential for the Fe and La atoms was used.