Triplet-triplet absorption spectra of quinoline and isoquinoline

The difference between the singlet-singlet and the triplet-triplet absorption spectra of quinoline and isoquinoline has been measured from 45 000 to 15 000 cm^?1, in a rigid hydrocarbon glass at 77 K, using a newly constructed computer controlled spectrograph. Both molecules show strong new triplet-triplet absorption bands in the ultraviolet region. Similar bands have recently been found in naphthalene and were assigned to transitions from the lowest triplet state to a triplet state which is doubly excited with respect to the closed shell ground state.     

Optimization of effective atom centered potentials for london dispersion forces in density functional theory

We add an effective atom-centered nonlocal term to the exchange-correlation potential in order to cure the lack of London dispersion forces in standard density functional theory. Calibration of this long-range correction is performed using density functional perturbation theory and an arbitrary reference. Without any prior assignment of types and structures of molecular fragments, our corrected generalized gradient approximation density functional theory calculations yield correct equilibrium geometries and dissociation energies of argon-argon, benzene-benzene, graphite-graphite, and argon-benzene complexes.     

Zur Chemie der Meldrumsäure

The enolic form of cyclic compounds like 4-hydroxycoumarin,-2-pyronones,-2-pyridones and cyclohexane-1,3-diones yields malonyl heterocycles by heating withMeldrum acid.Enolisierbare Ringverbindungen vom Typ des 4-Hydroxycumarins,-2-pyronons und-2-pyridons sowie des 1,3-Cyclohexandions schließen beim Erhitzen mitMeldrumsäure Ringe zu Malonyl-heterocyclen.

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Herrn Prof. Dr.H. Nowotny gewidment.     

Removability of polar sets for harmonic functions

A classical result of G. Bouligand states that bounded harmonic functions can be extended across closed polar sets. F.-Y. Maeda replaced the boundedness assumption by the condition of energy finiteness for harmonic spaces with Green function.This paper proves this result for generalP-harmonic spaces and shows that the extension property for a harmonic functionu and the condition of energy finiteness are equivalent to a majorization property foru ² .     

Trajectory surface hopping within linear response time-dependent density-functional theory

A fewest switches trajectory surface hopping algorithm based on linear response time-dependent density-functional theory is developed and implemented into the plane wave ab initio molecular dynamics package CPMD. A scheme to calculate nonadiabatic couplings using a multi determinantal approximation of the excited state wave function is introduced. The method is applied to the study of the photorelaxation of protonated formaldimine, a minimal model of the rhodopsin chromophore retinal. A good agreement of the structural and dynamic behavior is found with respect to state averaged multiconfiguration self consistent field based trajectory surface hopping.     

Controlled Light‐Mediated Preparation of Gold Nanoparticles by a Norrish Type I Reaction of Photoactive Polymers

Gold nanoparticles (AuNPs) are subjects of broad interest in scientific community due to their promising physicochemical properties. Herein we report the facile and controlled light‐mediated preparation of gold nanoparticles through a Norrish type I reaction of photoactive polymers. These carefully designed polymers act as reagents for the photochemical reduction of gold ions, as well as stabilizers for the in situ generated AuNPs. Manipulating the length and composition of the photoactive polymers allows for control of AuNP size. Nanoparticle diameter can be controlled from 1.5 nm to 9.6 nm.     

The Latin-American network of human genetics

The Latin-American Network of Human Genetics (RELAGH) is an internet-based federation of human and medical genetic societies of Latin America constituted in 2001. Member societies include the Mexican Association of Human Genetics, the Brazilian Society of Clinical Genetics, the Human Genetics Section of the Argentinean Society of Genetics, the Colombian Society of Human Genetics and the Panamanian Human Genetics Society. RELAGH is a full member of the steering committee of the International Federation of Human Genetics Societies. A core activity of RELAGH is to become a platform for the integration and collaboration of human geneticists across Latin America regarding training, services and research in medical genetics in the region.     

Azobenzene-containing triazatriangulenium adlayers on Au(111): structural and spectroscopic characterization

Adlayers of different azobenzene-functionalized derivatives of the triazatriangulenium (TATA) platform on Au(111) surfaces were studied by scanning tunneling microscopy (STM), X-ray photoelectron spectroscopy (XPS), gap-mode surface-enhanced Raman spectroscopy (gap-mode SERS), and cyclic voltammetry (CV). The chemical composition of the adlayers is in good agreement with the molecular structure, i.e., different chemical groups attached to the azobenzene functionality were identified. Furthermore, the presence of the azobenzene moieties in the adlayers was verified by the vibration spectra and electrochemical data. These results indicate that the molecules remain intact upon adsorption with the freestanding functional groups oriented perpendicularly to the TATA platform and thus also to the substrate surface.     

Specific CLK inhibitors from a novel chemotype for regulation of alternative splicing

There is a growing recognition of the importance of protein kinases in the control of alternative splicing. To define the underlying regulatory mechanisms, highly selective inhibitors are needed. Here, we report the discovery and characterization of the dichloroindolyl enaminonitrile KH-CB19, a potent and highly specific inhibitor of the CDC2-like kinase isoforms 1 and 4 (CLK1/CLK4). Cocrystal structures of KH-CB19 with CLK1 and CLK3 revealed a non-ATP mimetic binding mode, conformational changes in helix αC and the phosphate binding loop and halogen bonding to the kinase hinge region. KH-CB19 effectively suppressed phosphorylation of SR (serine/arginine) proteins in cells, consistent with its expected mechanism of action. Chemical inhibition of CLK1/CLK4 generated a unique pattern of splicing factor dephosphorylation and had at low nM concentration a profound effect on splicing of the two tissue factor isoforms flTF (full-length TF) and asHTF (alternatively spliced human TF).