Optical properties of molecules in solution via hybrid TDDFT/MM simulations
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The excited-state dynamics of a series of electron donor−acceptor bridged systems (DABS) consisting of a boron−dipyrromethene chromophore covalently linked to a dinitro-substituted triptycene has been investigated using femtosecond time-resolved spectrosco ...
This thesis presents a comparative study of the ultrafast solvation dynamics of liquids in bulk conditions, and at the interfaces of metal-IV oxides (specifically TiO2 and ZrO2), using ultrafast spectroscopy techniques. In the first part of the thesis we r ...
The authors present a hybrid Car-Parrinello quantum mech./mol. mech. (QM/MM) approach that is capable of treating the dynamics of mol. systems in electronically excited states in complex environments. The potential energy surface in the excited state is de ...
A heterobimetallic Ru(II)-Rh(I) complex has been identified as a potent catalyst precursor for the Oppenauer-type oxidation of alcohols. With 0.1-0.5 mol% of this complex and K2CO3 as the co-catalyst, it is possible to oxidize secondary and primary alcohol ...
An Ugi reaction promoted by ammonium chloride in aprotic solvent is documented here for the first time. From readily accessible starting materials, macrocycles with an endo aryl-aryl ether bond are synthesized in only two steps, Ugi four-component reaction ...
We present a hybrid time-dependent d. functional/mol. mechanics (TDDFT/MM) simulation study on the optical properties of aminocoumarins in gas phase and soln. As solvation is described through a mol. approach, the effects due to the inhomogeneities of the ...
The synthesis and characterization of M-MCM-48 (M = Si, Ti, V, Cr, and Mn) materials have been carried out. These systems promote hydroxylation of phenol with 30% H2O2 and the hydroxylation activity is highest for Ti-MCM-48. Water appears to be a better so ...
A heterobimetallic complex, in which a RuCl2(acetone) (PPh3)(2) fragment is connected via three chloro bridges to a (eta(4)-C4Ph4CO)RhCl fragment, has been identified as a potent catalyst precursor for the Oppenauer-type oxidation of alcohols. With 0.1-0.5 ...
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 combination of time-dependent d. functional theory (TDDFT) for the description of excited states with a hybrid quantum mechanics/mol. mechanics (QM/MM) approach enables the study of photochem. processes in complex environments. Here, we present a short ...