0000000000041503
AUTHOR
Remco W. A. Havenith
Computational determination of the dominant triplet population mechanism in photoexcited benzophenone
In benzophenone, intersystem crossing occurs efficiently between the S-1(n pi(star)) state and the T-1 state of dominant n pi(star) character, leading to excited triplet states after photoexcitation. The transition mechanism between S-1(n pi(star)) and T-1 is still a matter of debate, despite several experimental studies. Quantum mechanical calculations have been performed in order to assess the relative efficiencies of previously proposed mechanisms, in particular, the direct S-1 -> T-1 and indirect S-1 -> T-2(pi pi(star)) -> T-1 ones. Multiconfigurational wave function based methods are used to discuss the nature of the relevant states and also to determine minimum energy paths a…
Orbital Decomposition of the Carbon Chemical Shielding Tensor in Gold(I) N-Heterocyclic Carbene Complexes.
The good performance of N‐heterocyclic carbenes (NHCs), in terms of versatility and selectivity, has called the attention of experimentalists and theoreticians attempting to understand their electronic properties. Analyses of the Au(I)–C bond in [(NHC)AuL]+/0 (L stands for a neutral or negatively charged ligand), through the Dewar–Chatt–Duncanson model and the charge displacement function, have revealed that NHC is not purely a σ‐donor but may have a significant π‐acceptor character. It turns out, however, that only the σ‐donation bonding component strongly correlates with one specific component of the chemical shielding tensor. Here, in extension to earlier works, a current density analysi…
Theoretical Study of the Charge Transfer Exciton Binding Energy in Semiconductor Materials for Polymer:Fullerene-Based Bulk Heterojunction Solar Cells
Recent efforts and progress in polymer solar cell research have boosted the photovoltaic efficiency of the technology. This efficiency depends not only on the device architecture but also on the material properties. Thus, insight into the design of novel semiconductor materials is vital for the advancement of the field. This paper looks from a theoretical viewpoint into two of the factors for the design of semiconductor materials with applications to bulk heterojunction solar cells: the charge transfer exciton binding energy and the nanoscale arrangement of donor and acceptor molecules in blend systems. Being aware that the exciton dissociation of local excitons in charge transfer states in…