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Sacrificial bonds and hidden length in structural molecules and composites have been found to greatly increase the fracture toughness of biomaterials by providing a reversible, molecular-scale energy-dissipation mechanism. This mechanism relies on the ener ...
The authors describe two different implementations of time-dependent d. functional theory (TDDFT) for use in excited state mol. dynamics simulations. One is based on the linear response formulation (LR-TDDFT), whereas the other uses a time propagation sche ...
An efficient synthesis of a fully functionalized tetracyclic fragment (A-B-C-H) I of ecteinascidin 743, contg. a 1,4-bridged 10-membered lactone, is reported. The synthesis is highly convergent and has been carried out on a multigram scale featuring the fo ...
The discovery, study, and implementation of the Co- and Mn-catalyzed hydrohydrazination and hydroazidation reactions of olefins are reported. These reactions are equiv. to direct hydroaminations of C-C double bonds with protected hydrazines or hydrazoic ac ...
We report here a measurement of electric dipole moments in highly vibrationally excited HDO molecules. We use photofragment yield detected quantum beat spectroscopy to determine electric field induced splittings of the J=1 rotational levels of HDO excited ...
The following chapter summarizes the various methodologies allowing the reductive cleavage of various carbon---hetereroatom single bonds or multiple bonds naming the transformation of C---N bond, C---P, C---As, C---Sb, C---Bi, C---C, C---Si, C---Ge, C---B, ...
Natural bond orbital (NBO) and topological electron density analyses have been used to investigate the electronic structure of phosphazenes [N3P3R6] (R = H, F, Cl, Br, CH3, CF3, N(C2H4< ...
We have investigated some anodic and cathodic transformations using boron doped diamond (BDD) electrodes. The oxidn. of a propargylic alc. as well as the arom. side chain oxidn. in water as electrolyte did not yield the desired products in high yield and s ...
Kinetics and product formation of the anti-epileptic drug carbamazepine (CBZ) were investigated in lab-scale experiments during reactions with ozone and OH radicals. Ozone reacts rapidly with the double bond in CBZ, yielding several ozonation products cont ...
Ru(II) and Os(II) p-cymene dichloride complexes with either a pta (1,3,5-triaza-7-phosphatricyclo[3.3.1.1]decane) or [pta-Me]Cl ligand which exhibit anticancer activity were prepd. and characterized by 1H and 31P NMR spectroscopy and mass spectrometry. Thr ...
