Exploring the Structural, Vibrational, Thermal, and Nonlinear Optical Properties of a Novel Cu(II) Complex of 6-Fluoro Acid

Abstract

This study reports the synthesis, crystal structure, spectroscopic, electronic, thermal and nonlinear optical properties of a novel Cu(II) complex of 6-fluoro-pyridine-2-carboxylic acid (6Fpca) ligand. The [Cu (6Fpca)2 center dot(H2O)] complex was crystallized in the orthorhombic Pbca space group with a distorted tetragonal pyramidal coordination sphere around the central Cu(II) ion. The coordination sphere around the central Cu(II) ion was also proved by FT-IR and theoretical IR spectra. UV-Vis spectra for the Cu(II) complex revealed that the tc -> tc*, n -> tc* and ligand-metal charge transfer interactions occur in the Cu(II) complex. The first-order hyperpolarizability beta(-w;w,0) value for the [Cu(6Fpca)2 center dot(H2O)] complex was 22.265 x 10-30 esu at 0.0856252 au, exhibiting a decrease to 11.823 x 10-30 esu at 0.0428126 au. Similarly, the second-order hyperpolarizability gamma (-w; w,0,0) value was 111.07 x 10-30 esu at 0.0856252 au and decreased to 38.352 x 10-30 esu at 0.0428126 au. These results showed that the Cu(II) complex demonstrated a high degree of nonlinear optical (NLO) activity at 0.0856252 au.