Syntheses, spectral characterization, single crystal X-ray diffraction and computational in gas and solid phases studies on chloro- acetic acid N′-(2- hydroxy-naphthalen- 1-ylmethylene)- N- [4-(3-methyl-3-phenyl-cyclobutyl)-thiazol-2-yl]-hydrazide
| Autor: | Tuncay Karakurt, Alaaddin Cukurovali, Muharrem Dinçer |
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| Přispěvatelé: | OMÜ, Mühendislik-Mimarlık Fakültesi, Tuncay Karakurt / 0000-0001-6944-9883 |
| Rok vydání: | 2020 |
| Předmět: |
Materials science
General Chemical Engineering Intermolecular force General Engineering General Physics and Astronomy Hydrazide Quantum Espresso DFT X-ray Thermodynamic properties chemistry.chemical_compound Crystallography Quantum ESPRESSO chemistry Phase (matter) X-ray crystallography General Earth and Planetary Sciences Molecule Schiff bases General Materials Science Density functional theory Single crystal General Environmental Science |
| Zdroj: | SN Applied Sciences. 2 |
| ISSN: | 2523-3971 2523-3963 |
| DOI: | 10.1007/s42452-020-2374-3 |
| Popis: | WOS: 000532826500068 In this study, the molecular structure of single crystal containing Schiff bases has been characterized by X-ray diffraction, NMR, IR and UV-Vis spectral techniques and compared with similar molecules in the literature. For the purpose of supporting X-ray results, geometric parameters and spectroscopic studies of the title compound were theoretically performed by Hartree-Fock and density functional theory methods. In addition, the title compound's molecular energies, Mulliken-ESP-NPA-Hirshfeld charges, molecular electrostatic potential surface, Frontier orbitals and thermodynamic properties to elucidate intermolecular interactions were calculated. All the calculations in gas and solid phases were carried out using Gaussian 09 and Quantum Espresso programs. It was found that the studies of X-ray are more compatible with the calculations made in the solid phase. National Center for High Performance Computing of Turkey (UHeM)Istanbul Technical University [5005172018] Computing resources used in this work were provided by the National Center for High Performance Computing of Turkey (UHeM) under Grant Number . |
| Databáze: | OpenAIRE |
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