Structural and spectroscopic characterization oF N’-[(1E)-(4-fluorophenyl)methylidene]thiophene-2-carbohydrazide, a potential precursor to bioactive agents
In this study, vibrational spectral analysis of the title compound was carried out using FT-IR and FT-Raman spectroscopy in the range of 500−4000 cm−1. The vibrational analysis was aided by an electronic structure calculation based on the B3LYP/6-311++G(d,p) basis set. The molecular equilibrium geom...
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| Format: | Article |
| Language: | English |
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Society of Chemists and Technologists of Macedonia
2016-04-01
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| Series: | Macedonian Journal of Chemistry and Chemical Engineering |
| Subjects: | |
| Online Access: | https://mjcce.org.mk/index.php/MJCCE/article/view/811 |
| _version_ | 1828888899959652352 |
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| author | Monirah Abdel-Rahman Al-Alshaikh S Muthu Ebtehal S Al-Abdullah E Elamurugu Porchelvi Siham Lahsasni Ali Abdel-Rahman El-Emam |
| author_facet | Monirah Abdel-Rahman Al-Alshaikh S Muthu Ebtehal S Al-Abdullah E Elamurugu Porchelvi Siham Lahsasni Ali Abdel-Rahman El-Emam |
| author_sort | Monirah Abdel-Rahman Al-Alshaikh |
| collection | DOAJ |
| description | In this study, vibrational spectral analysis of the title compound was carried out using FT-IR and FT-Raman spectroscopy in the range of 500−4000 cm−1. The vibrational analysis was aided by an electronic structure calculation based on the B3LYP/6-311++G(d,p) basis set. The molecular equilibrium geometries, IR and Raman intensities and harmonic vibrational frequencies were computed. The assignments were based on the experimental IR and Raman spectra, and a complete assignment of the observed spectra was proposed. The complete vibrational assignments were performed based on the potential energy distribution (PED). The thermodynamic properties of the title compound were calculated at different temperatures, revealing the correlations between heat capacity (C), entropy (S) and enthalpy changes (H) with temperatures. In addition, the first-order hyperpolarizability, NBO, HOMO and LUMO energies, Fukui function and the molecular electrostatic potential were computed. |
| first_indexed | 2024-12-13T12:30:51Z |
| format | Article |
| id | doaj.art-e0764fc723364f16a68930c21e10792c |
| institution | Directory Open Access Journal |
| issn | 1857-5552 1857-5625 |
| language | English |
| last_indexed | 2024-12-13T12:30:51Z |
| publishDate | 2016-04-01 |
| publisher | Society of Chemists and Technologists of Macedonia |
| record_format | Article |
| series | Macedonian Journal of Chemistry and Chemical Engineering |
| spelling | doaj.art-e0764fc723364f16a68930c21e10792c2022-12-21T23:46:02ZengSociety of Chemists and Technologists of MacedoniaMacedonian Journal of Chemistry and Chemical Engineering1857-55521857-56252016-04-01351637710.20450/mjcce.2016.811291Structural and spectroscopic characterization oF N’-[(1E)-(4-fluorophenyl)methylidene]thiophene-2-carbohydrazide, a potential precursor to bioactive agentsMonirah Abdel-Rahman Al-Alshaikh0S Muthu1Ebtehal S Al-Abdullah2E Elamurugu Porchelvi3Siham Lahsasni4Ali Abdel-Rahman El-Emam5King Saud UniversityDepartment of Physics, Sri Venkateshwara College of Engineering, Sriperumbudur 602105, Tamil NaduKing Saud UniversityDepartment of Physics, Kanchi Pallavan Engineering College, Kanchipram-631502, Tamil NaduKing Saud UniversityKing Saud UniversityIn this study, vibrational spectral analysis of the title compound was carried out using FT-IR and FT-Raman spectroscopy in the range of 500−4000 cm−1. The vibrational analysis was aided by an electronic structure calculation based on the B3LYP/6-311++G(d,p) basis set. The molecular equilibrium geometries, IR and Raman intensities and harmonic vibrational frequencies were computed. The assignments were based on the experimental IR and Raman spectra, and a complete assignment of the observed spectra was proposed. The complete vibrational assignments were performed based on the potential energy distribution (PED). The thermodynamic properties of the title compound were calculated at different temperatures, revealing the correlations between heat capacity (C), entropy (S) and enthalpy changes (H) with temperatures. In addition, the first-order hyperpolarizability, NBO, HOMO and LUMO energies, Fukui function and the molecular electrostatic potential were computed.https://mjcce.org.mk/index.php/MJCCE/article/view/811dftft-ir spectraft-raman spectrafukui functionn’-(arylmethylidene)-thiophene-2-carbohydrazide |
| spellingShingle | Monirah Abdel-Rahman Al-Alshaikh S Muthu Ebtehal S Al-Abdullah E Elamurugu Porchelvi Siham Lahsasni Ali Abdel-Rahman El-Emam Structural and spectroscopic characterization oF N’-[(1E)-(4-fluorophenyl)methylidene]thiophene-2-carbohydrazide, a potential precursor to bioactive agents Macedonian Journal of Chemistry and Chemical Engineering dft ft-ir spectra ft-raman spectra fukui function n’-(arylmethylidene)-thiophene-2-carbohydrazide |
| title | Structural and spectroscopic characterization oF N’-[(1E)-(4-fluorophenyl)methylidene]thiophene-2-carbohydrazide, a potential precursor to bioactive agents |
| title_full | Structural and spectroscopic characterization oF N’-[(1E)-(4-fluorophenyl)methylidene]thiophene-2-carbohydrazide, a potential precursor to bioactive agents |
| title_fullStr | Structural and spectroscopic characterization oF N’-[(1E)-(4-fluorophenyl)methylidene]thiophene-2-carbohydrazide, a potential precursor to bioactive agents |
| title_full_unstemmed | Structural and spectroscopic characterization oF N’-[(1E)-(4-fluorophenyl)methylidene]thiophene-2-carbohydrazide, a potential precursor to bioactive agents |
| title_short | Structural and spectroscopic characterization oF N’-[(1E)-(4-fluorophenyl)methylidene]thiophene-2-carbohydrazide, a potential precursor to bioactive agents |
| title_sort | structural and spectroscopic characterization of n 1e 4 fluorophenyl methylidene thiophene 2 carbohydrazide a potential precursor to bioactive agents |
| topic | dft ft-ir spectra ft-raman spectra fukui function n’-(arylmethylidene)-thiophene-2-carbohydrazide |
| url | https://mjcce.org.mk/index.php/MJCCE/article/view/811 |
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