Synthesis, structural characterization, DFT calculations and Hirshfeld surface analysis of (R)-2-((S)-2((S)(-)hydroxy(ferrocenyl)methyl)aziridin-1yl)butan-1-ol

Date

2018-12-05

Author

Sen, Betul
Sevincek, Resul
BEKSULTANOVA, Nurzhan
Doğan, Özdemir

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The title compound, C17H23FeNO2 (2), has been synthesized and its crystal structure has been determined from single crystal X-ray diffraction study. Crystals are monoclinic, a = 6.3541 (5), b = 10.1934 (5), c = 12.6744 (8) angstrom, beta = 92.898 (6)degrees, space group P2(1), Z = 2. The molecular geometry was also optimized using density functional theory (DFT/B3LYP) method with the 6-311G basis set in ground state. From the optimized geometry of the molecule, geometric parameters (bond lengths, bond angles and torsion angles) and spectroscopic (FT-IR, H-1 NMR and C-13 NMR) properties of the title compound have been calculated theoretically and compared with the experimental data. Crystal structure analysis was supported with the Hirshfeld surface and fingerprint plots enabled the identification of the significant intermolecular interactions. In addition to HS, QTAIM (quantum theory of atoms in molecules) analysis was studied to determine the intermolecular hydrogen bond energies. Also the NCI (non-covalent interaction) plots revealed the intermolecular interactions in real space as isosurfaces between the interacted molecules.

Subject Keywords

Crystal structure, Hirshfeld surface analysis, Two-dimensional fingerprint plots, DFT calculations, Non-covalent interactions

URI

https://hdl.handle.net/11511/32912

Journal

JOURNAL OF MOLECULAR STRUCTURE

DOI

https://doi.org/10.1016/j.molstruc.2018.06.085

Collections

Department of Chemistry, Article

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Citation Formats

B. Sen, R. Sevincek, N. BEKSULTANOVA, and Ö. Doğan, “Synthesis, structural characterization, DFT calculations and Hirshfeld surface analysis of (R)-2-((S)-2((S)(-)hydroxy(ferrocenyl)methyl)aziridin-1yl)butan-1-ol,” JOURNAL OF MOLECULAR STRUCTURE, pp. 33–41, 2018, Accessed: 00, 2020. [Online]. Available: https://hdl.handle.net/11511/32912.