Structural and spectral (IR, UV-Vis, CD and DOS) properties of active substance d,l-HMPAO and its complex with technetium-99m radionuclide 99mTc-exametazime

During the present study, the structural (bond angles, bond lengths, bond orders and natural bond orbital population), spectral (IR, UV-Vis and CD) properties of the active substance d,l-hexamethylpropylene amineoxime (d,l-HMPAO) and its complex with technetium-99m radionuclide 99mTc-d,l-HMPAO are discussed by the density functional theory (DFT) calculations with B3LYP functional and cc-pVDZ basis set of theory in gas phase at room temperature. The Lanl2DZ basis set is used to computation of the technetium atom. Also, the quantum chemical properties such as frontier molecular orbitals (FMOs) energies (EHOMO and ELUMO), the energy gap, molecular electrostatic potential (MEP) graph and the density of states (DOS) are investigated. The theoretical UV-Vis bands of 99mTc-d,l-HMPAO radiopharmaceutical are at 405, 404 and 471 nm. The circular dichroism (CD) spectrum indicates this nuclear medicine is a right-handed molecule.