Now showing items 1-10 of 708
Structure, configuration, conformation and quantification of the push pull-effect of 2-alkylidene-4-thiazolidinones and 2-alkylidene-4,5-fused bicyclic thiazolidine derivatives
(Pergamon-Elsevier Science Ltd, Oxford, 2010)
Structures of a series of push-pull 2-alkylidene-4-thiazolidinones and 2-alkylidene-4,5-fused bicyclic thiazolidine derivatives were optimized at the B3LYP/6-31G(d) level of theory in the gas phase and discussed with respect ...
Ruthenium(II) complexes of thiosemicarbazones: The first Walter-soluble complex with pH-Dependent antiproliferative activity
(Wiley-V C H Verlag Gmbh, Weinheim, 2007)
Two ruthenium(II) complexes of 2-acetylpyridine N ',N '-dimethylthiosemicarbazone (HL1) and phenanthrenequinone thiosemicarbazone (HL2), namely [(RuCI)-C-II(L-1)(PPh3)(2)] (1) and [(RuCl)-Cl-II(L-2) (PPh3)(2)] (2), have ...
Synthesis, X-ray diffraction structure, spectroscopic properties and antiproliferative activity of a novel ruthenium complex with constitutional similarity to cisplatin
(Royal Soc Chemistry, Cambridge, 2009)
The light-protected reaction of [(eta(6)p-cymene)Ru(II)Cl(2)](2) with 1-(2-hydroxyethyl)piperazine in dry methanol, followed by addition of excess NH(4)PF(6), afforded the complex [(eta(6)-p-cymene)Ru(II)(NH(3))(2)Cl]-(PF(6)) ...
Magnetic Anisotropy of the C-C Single Bond
(Wiley-V C H Verlag Gmbh, Weinheim, 2013)
Anisotropic effects are broadly used in NMR spectroscopy for structure elucidation. With the development of computational methods it has become possible to quantify the effects and obtain further insight into their origin. ...
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 ...
Binding of enterolactone and enterodiol to human serum albumin: increase of cysteine-34 thiol group reactivity
(Royal Soc Chemistry, Cambridge, 2016)
The interaction of polyphenolic molecules with human serum albumin (HSA) could lead to changes in the reactivity of the HSA Cys34 thiol group (HSA-SH). The influences of enterolactone (EL) and enterodiol (ED) binding on ...
Is the R 3 Si Moiety in Metal–Silyl Complexes a Z ligand? An Answer from the Interaction Energy
(Wiley-V C H Verlag Gmbh, Weinheim, 2017)
The computation of metal-silyl interaction energies indicates the existence of situations in which the silyl group behaves as a Z-type ligand according to the Green method of covalent-bond classification. There is a scale ...
Coordinate and redox interactions of epinephrine with ferric and ferrous iron at physiological pH
(Nature Publishing Group, London, 2018)
Coordinate and redox interactions of epinephrine (Epi) with iron at physiological pH are essential for understanding two very different phenomena - the detrimental effects of chronic stress on the cardiovascular system and ...
Chromatographic and computational assessment of lipophilicity using sum of ranking differences and generalized pair-correlation
(Elsevier Science Bv, Amsterdam, 2015)
Lipophilicity (logP) represents one of the most studied and most frequently used fundamental physicochemical properties. At present there are several possibilities for its quantitative expression and many of them stems ...
Transit times of kiwi fruit proteins through rat's gastrointestinal
(Blackwell Publishing, Oxford, 2008)