Konu "Hartree-Fock" için WoS İndeksli Yayınlar Koleksiyonu listeleme
Toplam kayıt 3, listelenen: 1-3
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Experimental and quantum chemical calculational studies on 2-[(4-propylphenylimino)methyl]-4-nitrophenol
(TAYLOR & FRANCIS LTD, 2010)The Schiff base compound 2-[(4-propylphenylimino)methyl]-4-nitrophenol has been synthesized and characterized by IR, UV-Vis, and X-ray single-crystal determination. The molecular geometry from X-ray determination of the ... -
Quantum-chemical, spectroscopic and X-ray diffraction studies of (E)-2-[(2-Bromophenyl)iminomethyl]-4-trifluoromethoxyphenol
(PERGAMON-ELSEVIER SCIENCE LTD, 2012)The Schiff base compound (E)-2-[(2-Bromophenyl)iminomethyl]-4-trifluoromethoxyphenol has been synthesised and characterised by IR, UV-vis, and X-ray single-crystal determination. The molecular geometry from X-ray determination ... -
Vibrational spectroscopic studies, HOMO-LUMO, conformational, atomic charge and MEP analyses of ethyl 2-(3-benzoylthioureido)-acetate based on DFT calculations
(NATL INST OPTOELECTRONICS, 2016)The optimized parameters, vibrational frequencies, and corresponding vibrational assignments of ethyl 2-(3-benzoylthioureido)-acetate have been presented and its energetic values have been calculated by using Density ...