Prathapachandra Kurup, M R; Neema, Ani Mangalam(Elsevier, 2011)
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Abstract:
Six new copper complexes of di-2-pyridyl ketone nicotinoylhydrazone (HDKN) have been synthesized.
The complexes have been characterized by a variety of spectroscopic techniques and the structure of
[Cu(DKN)2]·H2O has been determined by single crystal X-ray diffraction. The compound [Cu(DKN)2]·H2O
crystallized in the monoclinic space group P21 and has a distorted octahedral geometry. The IR spectra
revealed the presence of variable modes of chelation for the investigated ligand. The EPR spectra
of compounds [Cu2(DKN)2( -N3)2] and [Cu2(DKN)2( -NCS)2] in polycrystalline state suggest a dimeric
structure as they exhibited a half field signal, which indicate the presence of a weak interaction between
two Cu(II) ions in these complexes
Prathapachandra Kurup, M R; Sheena Mary, Y; Raju, K; Yohannan Panicker, C; Neema, Ani Mangalam; Hema, Tresa Varghese; Sheeja, S R(Elsevier, March 16, 2010)
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Abstract:
FT-IR spectrum of quinoline-2-carbaldehyde benzoyl hydrazone (HQb H2O) was recorded and analyzed.
The synthesis and crystal structure data are also described. The vibrational wavenumbers were examined
theoretically using the Gaussian03 package of programs using HF/6-31G(d) and B3LYP/6-31G(d) levels of
theory. The data obtained from vibrational wavenumber calculations are used to assign vibrational bands
obtained in infrared spectroscopy of the studied molecule. The first hyperpolarizability, infrared intensities
and Raman activities are reported. The calculated first hyperpolarizability is comparable with the
reported values of similar derivatives and is an attractive object for future studies of non-linear optics.
The geometrical parameters of the title compound obtained from XRD studies are in agreement with
the calculated values. The changes in the CAN bond lengths suggest an extended p-electron delocalization
over quinoline and hydrazone moieties which is responsible for the non-linearity of the molecule
Description:
Journal of Molecular Structure 973 (2010) 36–46 http://dx.doi.org/10.1016/j.molstruc.2010.03.016
Prathapachandra Kurup, M R; Sithambaresan, M; Jayakumar, K(October 31, 2011)
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Abstract:
The title compound, C15H16N4S, exists in the Z conformation
with the thionyl S atom lying cis to the azomethine N atom.
The shortening of the N—N distance [1.3697 (17) A ° ] is due to
extensive delocalization with the pyridine ring. The hydrazine–
carbothioamide unit is almost planar, with a maximum
deviation of 0.013 (2) A ° for the amide N atom. The stability of
this conformation is favoured by the formation of an
intramolecular N—H N hydrogen bond. The packing of
the molecules involves no classical intermolecular hydrogenbonding
interactions; however, a C—H interaction occurs