Abstrakt

Crystal structure optimization and micro-structural properties of 3-cyano-4-methylquinoline-2(1H)selenone (C11H8N2Se)

Shams H.Abdel-Hafez, Khaled M.Elsabawy

Crystal structure optimization studies were performed on one of of selenium containing heterocycles namely 3-cyano-4-methyl-quinoline-2(1H)selenone (C11H8N2Se) which consider good model to investigate role of selenium-ion and its effects on the structural and micro-structural features of selected selenone. Visualization of molecular structure of selenium containing moiety was accurately investigated. The theoretical investigations were concerned by bond distances, torsions on angles of investigated compound to clarify role of H-bonding on the structure formed. Beside comparison with other crystal data to optimize crystal structures of substituted selenones which found monoclinic crystal form with P 21/c space group.