Browsing by Subject "N-(2-hydroxybenzylidene)acetohydrazide (HBAH); DFT calculations; NLO and NBO analysis; Conformational analysis"

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Quantum chemical characterization of N-(2-hydroxybenzylidene) acetohydrazide (HBAH): A detailed vibrational and NLO analysis

Tamer, Ömer; Avcı, Davut; Atalay, Yusuf (PERGAMON-ELSEVIER SCIENCE LTD, 2014)

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 ...