2024-03-28T13:15:15Z
https://www.eurjchem.com/index.php/eurjchem/oai
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2017-03-31T07:00:46Z
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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