Girichev, G. V. Giricheva, N. I.
Published in
Journal of Structural Chemistry
AbstractThe DFT/B3LYP method is used to study geometric and electronic structures of ions formed in the mass spectrum upon electron ionization of molecular forms in the vapor of aluminum tris-dipivaloylmethanate (Al(C11H19O2)3, Al(dpm)3). It is shown that the most energetically favorable processes upon dissociative ionization of molecular form AlL3...
Sapianik, A. A. Dudko, E. R. Samsonenko, D. G. Fedin, V. P.
Published in
Journal of Structural Chemistry
AbstractIn the interaction of the heterometallic complex [Li2Zn2(py)2(piv)6] (piv– is the pivalate anion, py is pyridine) with 2,5-dibromoterephthalic acid (H2Br2-bdc) or 9,10-anthracenedicarboxylic acid (H2adc), two coordination polymers [Li(DMF)(HBr2-bdc)] (1) and (Me2NH2)[Zn(Hadc) (adc)]·DMF·H2O (2) are obtained. During the synthesis, the initia...
Maleev, A. V. Potekhin, K. A. Gevorgyan, A. A. Demyanovich, V. M. Shishkina, I. N.
Published in
Journal of Structural Chemistry
AbstractResults of the X-ray diffraction study of the crystal structure of (1S,3S)-1-tert-butyl-3-methyl-1-phenyl-1,3-dihydro-2-benzofuran and also its comparison with the crystal structure of (1S,3R)-1-tert-butyl-3-methyl-1-phenyl-1,3-dihydro-2-benzofuran that we analyzed previously by X-ray diffraction are presented. By means of the analysis of g...
Romanenko, G. V. Fokin, S. V. Bogomyakov, A. S. Ovcharenko, V. I.
Published in
Journal of Structural Chemistry
AbstractBy the interaction of 2-bromo-4,4,5,5-tetramethyl-2-imidazoline-3-oxide-1-oxyl (NN–Br) with tetrakis(triphenylphosphine)palladium(0) a new paramagnetic palladium-organic compound [Pd(NN)(PPh3)2Br] is synthesized. The crystal structure of its tetrahydrofuran solvate is determined by X-ray diffraction. The obtained data allow us to expect tha...
Liu, Y. -Q. Liu, F. -Z. Liu, Y. -J. Zhang, J. Xiong, Q. -X.
Published in
Journal of Structural Chemistry
AbstractIn the current study, by applying the mixed-ligand approach, two new Cu(II)-based coordination polymers with the chemical formulae of {[Cu(Py2TTz)(BDC)](DMF)}n (1) and {[Cu2(Py2TTz)2(BDC)2]· 2(DMF)·0.5(H2O)}n (2) are successfully prepared from a rigid N-donor linker 2,5-bis(4-pyridyl)thiazolo[5,4-d]thiazole (Py2TTz) and linear carboxylate l...
Fedorova, O. M. Vedmid, L. B.
Published in
Journal of Structural Chemistry
AbstractHigh-temperature Xray diffraction and differential scanning calorimetry are used to study the features of structural changes in NdSr2Mn2O7+δ complex oxide at temperatures from room to 1150 °C. Structural calculations by the Rietveld method establish a relationship between anomalies in the temperature dependences of unit cell parameters and ...
Rawajfeh, R. S. Awwadi, F. F. Bardaweel, S. K. Hodali, H. A.
Published in
Journal of Structural Chemistry
AbstractThe tetradentate salen ligand derived from (±)-trans-1,2-diaminocyclohexane and 2-hydroxy-4-dimethylaminobenzaldehyde is prepared and its complexes with Co(II), Cu(II), Ni(II), and Pd(II) are synthesized. The ligand is fully characterized by FTIR, 1H and 13C NMR and mass spectrometry. Structures of the metal complexes are determined by sing...
Li, S. An, X. -X. Wang, J. -F. Wang, L. Xue, L. -G.
Published in
Journal of Structural Chemistry
AbstractIn the present study, we describe a reaction of Cu(OAc)2·H2O and Gd(NO3)3·6H2O with equimolar amounts of the asymmetric salamo-type ligand 6-methoxy-6′-ethoxy-2,2′-[ethylenedioxybis(azinomethyl)]diphenol (H2L) generated by Schiff base condensation of 2-[O-(1-ethyloxyamide)]oxime-3-methoxy-phenol with 3-ethoxysalicylaldehyde to obtain a nove...
Khamaletdinova, N. M. Meshcheryakova, I. N. Piskunov, A. V. Kuznetsova, O. V.
Published in
Journal of Structural Chemistry
AbstractWe report a comparative analysis of experimental and theoretical vibrational spectra recorded in the frequency region of 700-100 cm–1 for mono-o-iminosemiquinone tin(IV) complexes with general formulas LSnR2Cl (1-5) and LSnR3 (6, 7) (L is the 4,6-di-tert-butyl-N-(2,6-di-iso-propylphenyl)-o-iminobenzoquinone radical anion, R = Me (1, 6), Et ...
Tarakanova, E. G. Maiorov, V. D. Voloshenko, G. I. Kislina, I. S.
Published in
Journal of Structural Chemistry
AbstractIR spectroscopy and density functional theory (B3LYP/6-31++G(d, p)) are used to study the competition between methanol and water molecules during the formation of (CH3(H)O∙∙∙H∙∙∙O(H)CH3)+, (CH3(H)O∙∙∙H∙∙∙OH2)+, and (H2O∙∙∙H∙∙∙OH2)+ ions with strong quasi-symmetrical H-bonds and their solvation in the CH3OH–H2O–HCl system. When water is adde...
