Initiation rates for Grubbs and Grubbs-Hoveyda second generation pre-catalysts have been measured accurately in a range of solvents. Solvatochromic fitting reveals different dependencies on key solvent parameters for the two pre-catalysts, consistent with different mechanisms by which the Grubbs and Grubbs-Hoveyda pre-catalysts initiate.

The solvatochromic fluorescence properties of 8-(phenylamino)-l-naphthalene-ammoniumsulfonate (1) were investigated in 22 pure solvents of rising polarity. The measurements of both Stokes’ shifts and intensities discriminated between protic and aprotic solvents. Fairly good linear correla­ tion plots of the dependence could be obtained on neglection of the values of tert.-butanol, D M F and DM SO.

The sequential QM/MM methodology is used to describe the solvent effects on the electronic absorption spectra of organic molecules in solution. The structure of the liquid is generated by Monte Carlo computer simulation. Configurations composed by the solute and several solvent molecules are selected for a posteriori quantum mechanical calculations of the spectra. Situations are considered wher...

We investigate the usefulness of a frozen-density embedding scheme within density-functional theory [J. Phys. Chem. 97, 8050 (1993)] for the calculation of solvatochromic shifts. The frozen-density calculations, particularly of excitation energies have two clear advantages over the standard supermolecule calculations: (i) calculations for much larger systems are feasible, since the time-consumi...

Push–pull dyes exhibit intramolecular charge transfer behavior, which due to changes in the dipole moment upon excitation, is origin of their sensitivity environment. Such compounds are interest as probes for bioimaging and biosensors monitor cellular dynamics molecular interactions. Desirable biological absorb visible region, have high extinction coefficients, quantum yield excellent photostab...

A [Co(6)(μ(3)-OH)(4)(datrz)(2)](6+) ribbon-based blue framework with a metamagnetic transition from an antiferromagnetic ordering to a weak spontaneous magnetization state, {[Co(3)(CH(3)OH)(μ(3)-OH)(2)(datrz)(sip)]·2.25H(2)O}(n) (1, Hdatrz = 3,5-diamino-1,2,4-triazole, sip(3-) = 3,5-dicarboxybenzenesulfonate), was solvothermally synthesized. 1 exhibits a reversible single-crystal-to-single-crys...