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Molecular mechanics description of the stabilized effects in (ethylenediamine-N,N '-diacetato)chromate(III) dinuclear complex bridged by pyrazole-3,5-dicarboxylate: DFT calculations of magnetic properties
(Elsevier Science Bv, Amsterdam, 2009)
The mononuclear chromium(III) complex containing quadridentate ligand ethylenediamine-N,N'-diacetate (edda) and the corresponding dinuclear complex bridged by pyrazole-3,5-dicarboxylate (pzdc) are investigated by molecular ...
Experimental and theoretical study of substituent effect on C-13 NMR chemical shifts of 5-arylidene-2,4-thiazolidinediones
(Elsevier Science Bv, Amsterdam, 2013)
The electronic structure of 5-arylidene-2,4-thiazolidinediones has been studied by using experimental and theoretical methodology. The theoretical calculations of the investigated 5-arylidene-2,4-thiazolidinediones have ...
Conformational analysis of edta-type rhodium(III) complexes with mixed five- and six-membered chelate rings. Structural analysis of conformational flexibility in rhodium(III) complexes containing 1,3-propanediamine-N,N′-diacetate-N,N′-di-3-propionate liga
(Journal of Molecular Structure, 2006)
Conformational analysis of the three possible geometrical isomers: trans(O5), trans(O5O6) and trans(O6) of the sexidentate [Rh(1,3-pddadp)]- complex, and of the 10 possible isomers: four cis-equatorial, four cis-polar and ...
Synthesis, structural, conformational and DFT studies of N-3 and O-4 alkylated regioisomers of 5-(hydroxypropyl)pyrimidine
(Elsevier Science Bv, Amsterdam, 2015)
Because of the great pharmacological potential of the pyrimidine motif, novel C-5 substituted N-3 acyclic and O-4 acyclic pyrimidine derivatives were prepared as an interesting class of compounds for biological evaluation. ...
Structure and conformation of 2 beta,3 beta-epoxyestr-5(10)-en-1,4, 17-trione, spectroscopic and X-ray crystallographic studies
(Elsevier Science Bv, Amsterdam, 2000)
Colourless single crystals were isolated as by-product during the synthesis of steroidal A-ring substituted 1,4-quinones (and epoxyquinols), as synthetic products with antibiotic and antitumor properties. Its structure was ...
Vibrational spectra of (MMIII)-M-I S-2 type synthetic minerals (M-I = Tl or Ag and M-III = As or Sb)
(Elsevier Science Bv, Amsterdam, 2003)
The far infrared and Raman spectra of four (MMS2)-M-I-S-III type synthetic minerals (lorandite, TIAsS2; smithite, AgAsS2; weissbergite, TlSbS2, and miargyrite, AgSbS2) were studied at room temperature. Their vibrational ...
Conformational analysis of octa- and tetrahalogenated tetraphenylporphyrins and their metal derivatives
(Elsevier Science Bv, Amsterdam, 2001)
A new maximally diagonal force field for molecular modelling of metalloporphyrins is developed and optimized on the crystal structures of nickel(II) porphine, nickel(II) mono-tert-butylporphyrin and nickel(II) di-tert-bu ...
Conformational analysis of EDTA-type chromium(III) complexes with beta-propionato metal chelate rings
(Elsevier Science Bv, Amsterdam, 2002)
Conformational analysis of the three geometrical isomers of (aqua)(ethylenediamine-tripropionato)cliromium(III) has been performed with the Consistent Force Field (CFF) program. Four stable conformations were identified ...
Crystal structures and DFT calculations of mixed chloride-azide zinc(II) and chloride-isocyanate cadmium(II) complexes with the condensation product of 2-quinolinecarboxaldehyde and Girard's T reagent
(Elsevier Science Bv, Amsterdam, 2018)
The mixed chloride-azide [ZnL(N-3)(1.65)Cl-0.35] (1) and chloride-isocyanate [CdL(NCO)(1.64)Cl-0.36] (2) complexes with the condensation product of 2-quinolinecarboxaldehyde and trimethylammonium aceto-hydrazide chloride ...
H-1 NMR dynamic study of thermal Z/E isomerization of 5-substituted 2-alkylidene-4-oxothiazolidine derivatives: Barriers to rotation about C=C bond
(Elsevier Science Bv, Amsterdam, 2006)
The rotational barriers between the configurational isomers of two structurally related push-pull 4-oxothiazolidines, differing in the number of exocyclic C=C bonds, have been determined by dynamic H-1 NMR spectroscopy. ...