Synthesis, Crystal Structure, and DFT Study of N′‐(2,4‐Dinitrophenyl)‐2‐Fluorobenzohydrazide

Abstract

A new hydrazide derivativeN′-(2,4-dinitrophenyl)-2-fluorobenzohydrazide was synthesized and characterized by NMR and IR spectroscopy. The molecular structure was also studied by X-ray diffraction, and the results of the optimized molecular structure are presented and compared with density functional methods with 631-G basis set. The calculated results show that the optimized geometry can well reproduce the crystal structural parameters, for example, bond lengths and angles show good agreement with the experimental data.

Melamine–isatin tris Schiff base as an efficient corrosion inhibitor for mild steel in 0.5 molar hydrochloric acid solution: weight loss, electrochemical and surface studies

“…Hence, strong metal–inhibitor binding and good protective ability are related with high values of E HOMO and low values of E LUMO , respectively. 43–47 The highest occupied-molecular-orbital ( E HOMO ) energy shows the capability of the tested inhibitor to donate electrons. The capability of the molecules to accept electrons from the back donation of iron, and to thus enhance the binding energy between the metal and the inhibitor is shown by a lower E LUMO value.…”

“…Fig. 8 depicts the frontier molecular orbitals (optimized, HOMO, LUMO and MEP) of MISB, while Table 5 lists the [43][44][45][46][47] The highest occupied-molecular-orbital (E HOMO ) energy shows the capability of the tested inhibitor to donate electrons. The capability of the molecules to accept electrons from the back donation of iron, and to thus enhance the binding energy between the metal and the inhibitor is shown by a lower E LUMO value.…”

Predicting collision-induced dissociation spectra: Semi-empirical calculations as a rapid and effective tool in software-aided mass spectral interpretation

“…DFT models molecules in the gas phase and so is very well suited for determining the behaviour of ions within a mass spectrometer. Molecular geometries predicted by DFT are known to be accurate as they agree closely with experimental X‐ray diffraction data . DFT has been used to great effect to rationalise fragmentation based on the thermodynamic effects that protonation has on the molecule, by calculating the thermodynamically most stable protonated species based on the global minimum energy of the three‐dimensional structure, and this information has been useful in predicting the potential cleavage sites of those different ions.…”

“…Molecular geometries predicted by DFT are known to be accurate as they agree closely with experimental X-ray diffraction data. [9] DFT has been used to great effect to rationalise fragmentation based on the thermodynamic effects that protonation has on the molecule, [10,11] by calculating the thermodynamically most stable protonated species based on the global minimum energy of the threedimensional structure, and this information has been useful in predicting the potential cleavage sites of those different ions. DFT is not routinely used to explain CID product ion mass spectra, however, because the amount of computational resource required, both in terms of time and computer specification and in the computational chemistry expertise required, limits its accessibility to the mass spectrometrist.…”