European Journal of Chemistry 2017, 8(1), 1-7 | doi: https://doi.org/10.5155/eurjchem.8.1.1-7.1512 | Get rights and content

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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.


Keywords


Indole; Piperazine; DFT calculations; Crystal structure; Frontier molecular orbitals; Molecular electrostatic potential map

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DOI: 10.5155/eurjchem.8.1.1-7.1512

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[1]. Li-Yan Zeng, Fubiao Yang, Kaixuan Chen, Yunong Zeng, Zhenzhou Jiang, Shuwen Liu, Baomin Xi
The one-pot synthesis of butyl-1H-indol-3-alkylcarboxylic acid derivatives in ionic liquid as potent dual-acting agent for management of BPH
European Journal of Medicinal Chemistry  205, 112616, 2020
DOI: 10.1016/j.ejmech.2020.112616
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Supporting information


The Supplementary Material for this article can be found online at: Supplementary files

How to cite


Şahin, Z.; Yarım, M.; Köksal, M. Eur. J. Chem. 2017, 8(1), 1-7. doi:10.5155/eurjchem.8.1.1-7.1512
Şahin, Z.; 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), 1-7. doi:10.5155/eurjchem.8.1.1-7.1512
Şahin, Z., Yarım, M., & Köksal, M. (2017). Density functional computational and X-ray studies on pharmaceutical compound 1-{3-[4-(4-fluorophenyl)piperazin-1-yl]propyl}-1H-indole. European Journal of Chemistry, 8(1), 1-7. doi:10.5155/eurjchem.8.1.1-7.1512
Şahin, Zarife, Mine Yarım, & Meriç Köksal. "Density functional computational and X-ray studies on pharmaceutical compound 1-{3-[4-(4-fluorophenyl)piperazin-1-yl]propyl}-1H-indole." European Journal of Chemistry [Online], 8.1 (2017): 1-7. Web. 21 Jan. 2022
Şahin, Zarife, Yarım, Mine, AND Köksal, Meriç. "Density functional computational and X-ray studies on pharmaceutical compound 1-{3-[4-(4-fluorophenyl)piperazin-1-yl]propyl}-1H-indole" European Journal of Chemistry [Online], Volume 8 Number 1 (31 March 2017)

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