Author/Authors :
Nabati, Mehdi Chemistry Department - Faculty of Science - Azarbaijan Shahid Madani University, Tabriz, Iran , Kermanian, Maliheh-alsadat English language Department - Faculty of Foreign Languages - Pishva Branch, Islamic Azad University, Varamin, Iran , Maghsoudloo-Mahalli, Ahmad Medical Radiation Department - Faculty of Nuclear Engineering - Central Tehran Branch, Islamic Azad University, Tehran, Iran , Sarshar, Saman Physics Department - Faculty of Science - Lorestan University, Khorramabad, Iran
Abstract :
In the present article, the structural, electronic, reactivity and spectral properties of the nuclear medicine [18F]flubatine have been studied using the density functional theory (DFT) technique. All computations were done by Gaussian 03 program using B3LYP computational method at 6-31+G(d,p) basis set. Firstly, the molecular structure was optimized at mentioned level of theory. In vibrational frequencies calculation, no imaginary frequency was shown. To study of the stability and reactivity of the molecule, the frontier molecular orbital theory was carried out. Our results for structural and electronic properties are compared with the experimental and other theoretical results wherever these are available.
Keywords :
DFT study , [18F]flubatine , Nuclear medicine , Radiopharmaceutical , Reactivity , Stability
