title: Quantum chemical characterization of N-(2-hydroxybenzylidene)acetohydrazide (HBAH): a detailed vibrational and NLO analysis.
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.
authors: Sakarya University, Faculty of Arts and Sciences, Department of Physics, 54187 Sakarya, Turkey. Electronic address: omertamer@sakarya.edu.tr.
authors: Ömer
authors: Ö
authors: Tamer
authors: Davut
authors: D
authors: Avcı
authors: Yusuf
authors: Y
authors: Atalay
mesh_terms: D001597:Benzylidene Compounds / Q000737:chemistry*; D006834:Hydrazines / Q000737:chemistry*; D006860:Hydrogen Bonding; D009682:Magnetic Resonance Spectroscopy; D008958:Models, Molecular; D017711:Nonlinear Dynamics; D011789:Quantum Theory; D017550:Spectroscopy, Fourier Transform Infrared; D014732:Vibration
chemical_list: D001597:Benzylidene Compounds; D006834:Hydrazines; C000589103:N-(2-hydroxybenzylidene)acetohydrazide
keywords: Conformational analysis; DFT calculations; N-(2-hydroxybenzylidene)acetohydrazide (HBAH); NLO and NBO analysis