The synthesis, structure, and electronic spectra of a series of DNA hairpins possessing two perylenediimide (PDI) base pair surrogates are reported. The PDI chromophores are located in opposite strands of the hairpin base pair domain opposite abasic sites and are either adjacent to each other or separated by a variable number of AT or GC base pairs. Molecular modeling of the conjugate having ad...

The red Pechmann dye (λ(max) = 550 nm) is the exo-dimer of 4-phenyl-3-butenolide connected at the α-carbon by a double bond in a trans-fashion. The ring system is easily rearranged to the trans-endo-fused bicyclic 6-membered lactone dimer (yellow). Both lactones can be singly or doubly amidated with primary amines leading to further colour changes. The nature of the core heterocycle (exo- vs. e...

The influence of the normal mode rotation (i.e. the Duschinsky mixing) on the molecular electronic spectra in polyatomic molecules is treated by means of multidimensional intramolecular distributions (MID). It is shown that symmetry properties of the two-dimensional MID which relate emission and absorption spectra or pertain to the exchange of modes do not exist if the number of non-separable m...

We have investigated the spectrum of discrete electronic states in single, nm-scale Al particles incorporated into new tunneling transistors, complete with a gate electrode. The addition of the gate has allowed (a) measurements of the electronic spectra for different numbers of electrons in the same particle, (b) greatly improved resolution and qualitatively new results for spectra within super...

Conspectus Three novel fragmentation methods that are available in the electronic structure program GAMESS (general atomic and molecular electronic structure system) are discussed in this Account. The fragment molecular orbital (FMO) method can be combined with any electronic structure method to perform accurate calculations on large molecular species with no reliance on capping atoms or empiri...

A facile method for the preparation of dimorpholides of dithioacetylacetonate is described together with a X-ray single crystal structure of the ligand and of [Cd(msacmsac)(2)(NO(3))(2)] (msacmsac = dimorpholinodithioacetylacetonate). The cadmium complex has been used as a single source precursor for the deposition of the CdS thin films by the aerosol assisted chemical vapour deposition (AACVD)...

The new generation of mass spectrometers produces an astonishing amount of high-quality data in a brief period of time, leading to inevitable data analysis bottlenecks. Automated data analysis algorithms are required for rapid and repeatable processing of mass spectra containing hundreds of peaks, the part of the spectra containing information. New data processing algorithms must work with mini...

Two-dimensional (2D) optical spectroscopy techniques based on ultrashort laser pulses have been recently extended to the optical domain in the ultraviolet (UV) spectral region. UV-active aromatic side chains can thus be used as local highly specific markers for tracking dynamics and structural rearrangements of proteins. Here we demonstrate that 2D electronic spectra of a model proteic system, ...

After almost two decades of high resolution molecular spectroscopy in superfluid helium droplets, the understanding of microsolvation is still the subject of intense experimental and theoretical research. According to the published spectroscopic work including microwave, infrared, and electronic spectroscopy, the latter appears to be particularly promising to study microsolvation because of the...

Azido Coordination, Imidazole Adducts, Structural Interconversion A number of mixed-ligand complexes of cobalt(III) containing coordinated azide ion, acetylacetonate anion and the neutral base imidazole and, having the general formula [Co(acac)2(N3)(Im)] (Im = imidazole or its derivatives) have been synthesised by the reaction of K[rrans-Co(acac)2(N3)2] with the biologically active ligand imida...