Experimental and theoretical studies on cis-dioxomolybdenum(VI) complexes of ONN-donor thiosemicarbazone
Cis-dioxomolybdenum(VI) chelate complexes with
5-chloro-2-hydroxybenzophenone S-methyl-4-phenylthiose- micarbazone
(L) were synthesized in the general formula (MoO22_{2}(L)D), where
D is an odd- or even-numbered alcohol (methanol (1), ethanol
(2), n-propanol (3), n-butanol (4), and allyl
alcohol (5)). The structures of 1-5 were
verified by elemental analysis, Fourier transform infrared (FT-IR), and
11^{1}H NMR spectra. Complex 5 crystallizes in the monoclinic space
group P21/n, and its crystalline data showed a dimeric structure formed by a
pair of intermolecular hydrogen bonds with 1.92 Å. These dimers are
stacked in a similar crystalline structure as a single molecule. The
experimental data were compared with the theoretical results obtained by the
quantum chemical calculations of the DFT/B3LYP method with LANL2DZ basis
set. A detailed interpretation of the FT-IR spectra of the studied compounds
was performed based on the total energy distribution. In order to
investigate the electronic structures and the UV-Vis spectrum of complex
5, time-dependent density functional theory calculation was taken
into account. The interaction energies between the odd- and even-numbered
alcohols and remaining parts of complexes 1-4 were
evaluated with the help of natural bonding orbital analysis. In addition,
the basis set superposition error correction energies were calculated. The
results were evaluated by considering the coordinated alcohols with an even
number of carbon atoms to have much higher interaction energy than the next
lower homologous alcohols with an odd number of carbon atoms.
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