2026-05-04T18:04:49Z https://www.eurjchem.com/index.php/eurjchem/oai

oai:ojs.www.eurjchem.com:article/1512 2017-03-31T07:00:46Z eurjchem:ART driver

Density functional computational and X-ray studies on pharmaceutical compound 1-{3-[4-(4-fluorophenyl)piperazin-1-yl]propyl}-1H-indole Şahin, Zarife Sibel Yarım, Mine Köksal, Meriç Indole Piperazine DFT calculations Crystal structure Frontier molecular orbitals Molecular electrostatic potential map The crystal and molecular structure of 1-{3-[4-(4-fluorophenyl)piperazin-1-yl]propyl}-1H-indole (I) has been determined by single-crystal X-ray diffraction. Molecular geometry of compound I in the ground state has been calculated using the density functional method (DFT) with B3LYP/6-31G(d,p) basis set and compared with the experimental data. In addition, density functional calculations of the structure, molecular electrostatic potential map, frontier molecular orbitals, atomic charges, thermodynamic functions and global chemical reactivity descriptors of compound I were performed. Atlanta Publishing House LLC 2017-03-31 info:eu-repo/semantics/article info:eu-repo/semantics/publishedVersion application/pdf text/plain https://www.eurjchem.com/index.php/eurjchem/article/view/1512 10.5155/eurjchem.8.1.1-7.1512 European Journal of Chemistry; Vol. 8 No. 1 (2017): March 2017; 1-7 2153-2257 2153-2249 eng https://www.eurjchem.com/index.php/eurjchem/article/view/1512/pdf_1512 https://www.eurjchem.com/index.php/eurjchem/article/view/1512/2585