Prediction of spectral (IR and UV-Vis) and structural properties of active substance 3-(carboxymethyl)-3-hydroxypentanedioic acid (CMHPDA) and its complex with gallium-67 radioisotope 67Ga-3-(carboxylatomethyl)-3-hydroxypentanedionate (67Ga-CMHPDA)

During the present research study, the structural, spectral, electronic and optical properties of the 3-(carboxymethyl)-3-hydroxypentanedioic acid (CMHPDA) molecule and its complex with gallium-67 radioisotope 67Ga-CMHPDA are investigated by density functional theory (DFT) computations with B3LYP/6-31+G(d,p) method in gas phase at room temperature. The gallium-67 radioisotope is calculated by Lanl2DZ level of theory. The natural bond orbital (NBO) population analysis is used to understanding the nature of bonds in the designed nuclear compound. The quantum chemical properties such as frontier molecular orbitals (HOMO and LUMO) energy and the energy gap are also calculated and studied. The theoretical electronic spectrum of gallium-67-CMHPDA gives bands at 270, 283 and 289 nm.