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| Content Provider | World Health Organization (WHO)-Global Index Medicus |
|---|---|
| Author | Tamer, Ömer Avci, Davut Atalay, Yusuf |
| Description | Author Affiliation: Tamer Ö ( Sakarya University, Faculty of Arts and Sciences, Department of Physics, 54187 Sakarya, Turkey. Electronic address: omertamer@sakarya.edu.tr.) |
| Abstract | The molecular modeling of N-(2-hydroxybenzylidene)acetohydrazide (HBAH) was carried out using B3LYP, CAMB3LYP and PBE1PBE levels of density functional theory (DFT). The molecular structure of HBAH was solved by means of IR, NMR and UV-vis spectroscopies. In order to find the stable conformers, conformational analysis was performed based on B3LYP level. A detailed vibrational analysis was made on the basis of potential energy distribution (PED). HOMO and LUMO energies were calculated, and the obtained energies displayed that charge transfer occurs in HBAH. NLO analysis indicated that HBAH can be used as an effective NLO material. NBO analysis also proved that charge transfer, conjugative interactions and intramolecular hydrogen bonding interactions occur through HBAH. Additionally, major contributions from molecular orbitals to the electronic transitions were investigated theoretically. |
| ISSN | 13861425 |
| Volume Number | 117 |
| e-ISSN | 18733557 |
| Journal | Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy |
| Language | English |
| Publisher | Elsevier |
| Publisher Date | 2014-01-03 |
| Publisher Place | Great Britain (UK) |
| Access Restriction | One Nation One Subscription (ONOS) |
| Subject Keyword | Benzylidene Compounds Chemistry Hydrazines Nonlinear Dynamics Quantum Theory Vibration Hydrogen Bonding Magnetic Resonance Spectroscopy Models, Molecular Spectroscopy, Fourier Transform Infrared Journal Article Discipline Spectroscopy |
| Content Type | Text |
| Resource Type | Article |
| Subject | Spectroscopy Atomic and Molecular Physics, and Optics Analytical Chemistry Instrumentation |
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