TITLE:
Quantum Chemical Studies of Some Hydrazone Derivatives
AUTHORS:
Mahougbe T. A. Kpota Houngue, Maurice N’bouke, Bardieu Atchade, Rodrigue Chabi Doco, Urbain A. Kuevi, Gaston A. Kpotin, Salomé D. S. Kpoviessi, Yacole G. S. Atohoun, Michael Badawi, Jean-Baptiste Mensah
KEYWORDS:
M05-2X, Antioxidant, Hydrazones, DFT
JOURNAL NAME:
Computational Chemistry,
Vol.6 No.1,
February
28,
2018
ABSTRACT:
By the functional B3LYP and M05-2X of DFT and in two bases set, more and
more extended (6-311G and 6-311G (d, p)), theoretical study of antioxidant
properties of four hydrazones was carried out. The calculations made concern
the geometrical, spectroscopic and electronic parameters of the molecules.
Analysis of the results relating to the geometrical parameters was carried out
by calculating interatomic distances, relative errors between calculated values
and those obtained experimentally by X-ray diffraction found in the literature.
The 13C NMR spectra were calculated by GIAO (Gauge Including Atomic
Orbitals) methods, and the results were subjected to statistical analysis by
calculating Mean Absolute Deviation (MAD), Root Mean. Square (RMS) and
the correlation coefficient (R2), in comparison with experimental spectra. The
analysis of the results of calculations of various electronic parameters (hardness
(η), softness (S), electronegativity (χ), electrophile index (ω), energy gap
(HOMO-LUMO)) reveals that, overall, the methods M05-2X/6-311G (d, p)
and B3LYP/6-311G (d, p) found that (R) - (?) - carvone salicylhydrazone (N2)
is the most antioxidant molecule of the four molecules and also classify them
according to their stability. This confirms the results obtained on the antitrypanosomal
activity, the toxicity, the cytotoxicity and the selectivity of the
synthesized compounds.
?