Singlet excited states of anions with higher main group elements

Electronically Excited States of Interstellar Anions

In the search for carriers of the diffuse interstellar bands (DIBs), a nearly ubiquitous, as-of-yet unattributed interstellar absorption spectrum, new theories are being proffered to explain this astronomical phenomenon. One of these is that rarely occurring excited states of anions may be responsible for some of these features. Using state-of-the-art quantum chemical techniques we examine near...

Highly polarizable singlet excited States of alkenes.

Extensive TD-DFT Benchmark: Singlet-Excited States of Organic Molecules.

Extensive Time-Dependent Density Functional Theory (TD-DFT) calculations have been carried out in order to obtain a statistically meaningful analysis of the merits of a large number of functionals. To reach this goal, a very extended set of molecules (∼500 compounds, >700 excited states) covering a broad range of (bio)organic molecules and dyes have been investigated. Likewise, 29 functionals i...

Chemical Bonding of Main-Group Elements

Prior to any meaningful discussion of bonding in main-group chemistry, we have to provide a reasonably accurate definition of what a main-group element is. In general, we assume that main-group elements are those that essentially use only their valence sand p-orbitals for chemical bonding. This leads to a number of borderline cases that require closer inspection. Assuming that the outer d-orbit...

Iminophosphanes: Unconventional Compounds of Main Group Elements

The large number of known stable compounds in which phosphorus has a low coordination number makes it clear that such compounds can no longer be regarded as “exotic” in main group chemistry. While the rich chemistry of P-C multiply bonded systems makes clear their affinity to their organic congeners, iminophosphanes in particular are also of increasing importance. The linkage of a phosphinidine...