Title of article :
Theoretical studies on the structural properties, aromaticity and reactivity of 1H-phosphole derivatives
Author/Authors :
Nabati, Mehdi Chemistry Department - Faculty of Science - Azarbaijan Shahid Madani University, Tabriz, Iran , Hasanvand Mofrad, Mehdi Faculty of Liberal arts - Shahid Beheshti University, Tehran, Iran , Kermanian, Maliheh-alsadat English language Department - Faculty of Foreign Languages - Pishva Branch, Islamic Azad University, Varamin, Iran , Sarshard, Saman Physics Department - Faculty of Science - Lorestan University, Khorramabad, Iran
Abstract :
In the present research work, we have done a comparative study of 1H-phosphole molecule and its derivatives substituted on C2 or C3 atoms with B3LYP 6-311++G(d,p) level of theory. Here, we have done an investigation of their structures, aromaticity, and global and local reactivity of 1H-phosphole molecule and its derivatives. The aromaticity property of all compounds was considered by NICS and BIRD indices. Also, we have used frontier orbital HOMO-LUMO energies and relative calculations (global hardness, electronic chemical potential, electronegativity, global softness, nucleophilicity index and electrophilicity index) to explain the stability and reactive nature of 1H-phosphole and its derivatives. The reactivity of different atoms in each molecule was studied by Fukui functions.
Keywords :
DFT study , 1H-phosphole , Aromaticity , Global reactivity , Local reactivity
Journal title :
Astroparticle Physics
