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Conformations of the Nine-Membered Ring in the B-Nor-5,10-secosteroids. X-Ray and NMR Analysis
(Wiley, 2005)
The conformations of (Z)‐ and (E)‐5‐oxo‐B‐nor‐5,10‐secocholest‐1(10)‐en‐3β‐yl acetates (2 and 3, resp.) were examined by a combination of X‐ray crystallographic analysis and NMR spectroscopy, with emphasis on the geometry ...
Active actinidin retains function upon gastro-intestinal digestion and is more thermostable than the E-64-inhibited counterpart
(Wiley-Blackwell, Hoboken, 2014)
BACKGROUND: Actinidin is a cysteine protease and major allergen from kiwi fruit. When purified under specific native conditions, actinidin preparations from fresh kiwi fruit contain both an active and inactive form of this ...
Magnetic Anisotropy in "Scorpionate" First-Row Transition-Metal Complexes: A Theoretical Investigation
(Wiley-VCH Verlag Gmbh, Weinheim, 2015)
In this work we have analyzed in detail the magnetic anisotropy in a series of hydrotris(pyrazolyl)borate (Tp(-)) metal complexes, namely [VTpCl](+), [CrTpCl](+), [MnTpCl](+), [FeTpCl], [CoTpCl], and [NiTpCl], and their ...
Density functional theory study of the multimode Jahn-Teller problem in the fullerene anion
(Wiley-Blackwell, Hoboken, 2013)
The fullerene anion, C60, within the Ih point group, is a spherical molecule subject to the T circle times h JahnTeller (JT) distortion. The descent in symmetry goes to the three epikernel subgroups, namely D5d, D3d, and ...
A density functional study of the spin state energetics of polypyrazolylborato complexes of first-row transition metals
(Royal Soc Chemistry, Cambridge, 2014)
Density Functional Theory (DFT) was used to analyse and explain spin state energetics of first-row transition metals (Mn-II, Fe-II, Co-II; Cr-III, Mn-III, Fe-III, Co-III; Mn-IV) in polypyrazolylborato complexes. We explored ...
Computational study of the spin-state energies and UV-Vis spectra of bis(1,4,7-triazacyclononane) complexes of some first-row transition metal cations
(Royal Soc Chemistry, Cambridge, 2013)
We report here computed spin-state energies and UV-Vis spectra for several transition metal complexes with a triazacyclononane ligand. Our results show that the spin ground-state is correctly obtained with either OPBE or ...
Challenges in assignment of orbital populations in a high spin manganese(III) complex
(Royal Soc Chemistry, Cambridge, 2016)
Magnetic, structural and computational data of four complex salts with the same mononuclear high spin octahedral Mn(III) complex cation are reported. The manifestation of Jahn-Teller-like distortions in the Mn(III) cation ...
Resistance to common organophosphate and carbamate insecticides in Aphis pomi (Hemiptera: Aphididae)
(Edp Sciences S A, Les Ulis Cedex A, 2015)
Introduction. Aphis pomi (De Geer) has developed resistance to organophosphate and carbamate insecticides, as a result of long-term application of these insecticides in conventional apple orchards. For many years, the only ...
Zn(II) complex with 2-quinolinecarboxaldehyde selenosemicarbazone: synthesis, structure, interaction studies with DNA/HSA, molecular docking and caspase-8 and-9 independent apoptose induction
(Royal Soc Chemistry, Cambridge, 2015)
A new Zn(II)-based potential chemotherapeutic agent was synthesized from the ligand 2-quinolinecarboxaldehyde selenosemicarbazone (Hqasesc). Single crystal X-ray diffraction analysis showed that the Zn(II) complex consists ...
Cytotoxic studies of substituted titanocene and ansa-titanocene anticancer drugs
(Elsevier, 2008)
A variety of substituted titanocene and ansa-titanocene complexes have been synthesized and characterized using traditional methods.
The cytotoxic activity of the different titanocene complexes was tested against tumour ...