European Journal of Chemistry

Density functional computational and X-ray studies on pharmaceutical compound 1-{3-[4-(4-fluorophenyl)piperazin-1-yl]propyl}-1H-indole



Main Article Content

Zarife Sibel Şahin
Mine Yarım
Meriç Köksal

Abstract

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.


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Şahin, Z. S.; Yarım, M.; Köksal, M. Density Functional Computational and X-Ray Studies on Pharmaceutical Compound 1-{3-[4-(4-fluorophenyl)piperazin-1-yl]propyl}-1H-Indole. Eur. J. Chem. 2017, 8, 1-7.

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