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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 |
Description: | Spectrochimica Acta Part A 78 (2011) 926–934 |
URI: | http://dyuthi.cusat.ac.in/purl/4704 |
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Versatile bindi ... re of a Cu(II) complex.pdf | (1.013Mb) |
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 |
URI: | http://dyuthi.cusat.ac.in/purl/4002 |
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Vibrational spe ... computational study of.pdf | (593.3Kb) |
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 |
Description: | Acta Cryst. (2011). E67, o3195 |
URI: | http://dyuthi.cusat.ac.in/purl/4702 |
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(Z)-N,N-Dimethy ... ydrazinecarbothioamide.pdf | (705.9Kb) |
Now showing items 21-23 of 23
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