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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
Zarife Sibel Şahin (1,*)
, Mine Yarım (2) , Meriç Köksal (3) (1) Sinop University, Faculty of Engineering and Architectures, Department of Energy Systems Engineering, 57000, Sinop, Turkey
(2) Yeditepe University, Faculty of Pharmacy, Department of Pharmaceutical Chemistry, 34755, Kayışdağı, İstanbul, Turkey
(3) Yeditepe University, Faculty of Pharmacy, Department of Pharmaceutical Chemistry, 34755, Kayışdağı, İstanbul, Turkey
(*) Corresponding Author
Received: 01 Dec 2016 | Revised: 22 Dec 2016 | Accepted: 25 Dec 2016 | Published: 31 Mar 2017 | Issue Date: March 2017
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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DOI: 10.5155/eurjchem.8.1.1-7.1512
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DOI Link: https://doi.org/10.5155/eurjchem.8.1.1-7.1512
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