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We have combined large-scale, Gamma-point electronic-structure calculations with the maximally localized Wannier functions approach to calculate efficiently the band structure and the quantum conductance of complex systems containing thousands of atoms whi ...
Kinetics, products, and mechanistic aspects of reactions between free available chlorine (HOCI/OCI-), ciprofloxacin (CF), and enrofloxacin (EF) were extensively investigated to elucidate the behavior of fluoroquinolone antibacterial agents during water chl ...
The photoionization dynamics of aniline doped helium droplets has been investigated by photoelectron spectroscopy. The photoelectron spectra resemble closely that of gas phase aniline, except for a dropletsize- dependent shift. This shift is caused by lowe ...
The electrolytic cond. and soln. viscosity of some strong polycations, which possess the ammonium quaternary centers either attached to an acrylic macromol. chain (polycation PDMAEMQ type), or in the backbone (polycation PCA type), have been measured to id ...
The use of organometallic reagents for functionalization of arenes and heterocycles has recently been renewed by our group. The use of bulky trialkylsilyl groups allows one to shield an acidic position by steric hindrance and the introduction of a chlorine ...
Poly(vinylbenzylammonium chloride) (PVBAC) polyelectrolytes possessing defined chain lengths, narrow chain length distributions, uniform charge d., but substituents of different hydrophilicity and size at the quaternary ammonium group were used as model co ...
The novel versatile Co(I) tris-carbene complex [(TIMENxyl)Co]Cl (1) (TIMEN = (tris[2-(3-aryl-2,3-dihydro-1H-imidazol-2-ylidene)ethyl]amine)) reacts with CO, 1-electron oxidizers such as CH2Cl2, and O2 to yield the Co complexes [(TIMENxyl)Co(CO)]Cl (2), [(T ...
The ene reaction of sulfur dioxide with enoxysilanes or with allylsilanes generates silyl sulfinates that can be brominated (Br-2 or NBS) or chlorinated (NCS or Cl-2) to produce the corresponding sulfonyl halides. They react with primary and secondary amin ...
Conditions have been developed for the multicomponent synthesis of di- and tetrapeptide based on the unique reactivity of alpha -isocyanoacetic acids (including its alpha -substituted derivs.) by an Ugi four-component, five-center reaction. Simply mixing a ...
A series of imidazolium salts with the nitrile functional group attached to the alkyl side chain, viz. [C(n)CNmim][X] (where C(n)CNmim is the 1-alkylnitrile-3-methylimidazolium cation and C-n = (CH2)(n), n = 1-4; X = Cl, PF6, and BF4) and [C(3)CNdmim][X] ( ...
