Structural, electrochemical and optical properties of di-2-pyridyl ketone 2-furoic acid hydrazone (dpkfah)

Vibrational, NMR spectral studies of 2-furoic hydrazide by DFT and ab initio HF methods

“…The furan ring is planar, and also the O atom C atom of carbonyl groups are lying approximately in the plane as evident from the torsional angles C1-C5-C4-C9 = 179.9 • , −179.9 • by B3LYP/6-31+G(d,p) and HF method, respectively. These values are comparable with reported value available in the literature [15]. In ring, the C-C bond lengths vary from 1.346 to 1.4322Å by HF method, and the C-C bond length varies from 1.367 to 1.427Å by B3LYP/6-31+G(d,p).…”

“…Therefore, we could not compare the calculated results given in Tables 1 and 2 with the experimental data. Therefore, the molecule such as di-2-pyridyl ketone 2-furoic acid hydrazone [15] whose crystal data is in close agreement with the title molecule is compared. As seen from Tables 1 and 2, most of the optimized bond lengths are slightly longer than the experimental values and the bond angles are slightly different from the experimental ones, because the molecular states are different during experimental and theoretical processes.…”

“…The full molecular geometry optimizations and NMR spectra of 2-furoic hydrazide were performed with the Gaussian 03W software package [10] by using ab initio HF method and DFT method with B3LYP hybrid exchange-correlation functional [9,10], which have been previously shown to perform very well both for geometry optimizations and NMR spectra calculations [11][12][13][14][15]. The 6-31+G(d,p) basis set was used for calculations.…”

“…The calculated Isotropic shielding constants i were then transformed to chemical shifts relative to TMS by ı i = trans − i . 127.0089 A16 A (10,9,11) 119.3649 A6 A (3,2,7) 127.6506 A17 A (9,11,12) 114.3172 A7 A (2,3,4) 106.1596 A18 A (9,11,13) 125.3448 A8 A (2,3,8) 127.5895 A19 A (12,11,13) 120.3381 A9 A (4,3,8) 126.2509 A20 A (11,13,14) 110.7566 A10 A (3,4,5) 109.5796 A21 A (11,13,15) 110.7554 A11 A (3,4,9) 136 −0.0007 D18 D (3,4,9,11) 0.0159 D5 D (2,1,5,4) 0.0013 D19 D (5,4,9,10) 0.0128 D6 D (6,1,…”

Versatile binding properties of a di-2-pyridyl ketone nicotinoylhydrazone ligand: Crystal structure of a Cu(II) complex

“…Due to the chelating behavior, they are used in analytical chemistry as selective metal extracting agents as well as in spectroscopic determination of certain metals [1]. Mixed ligand metal complexes of hydrazones, have proved to be useful catalysts in reactions such as hydrogenation, oxidation, carbonylation and hydroformylation [2].…”