Hypercrosslinked polymers were produced via the self-condensation of benzyl ether compounds, providing a one-component route to highly porous networks and significant reductions in catalyst waste compared to conventional routes. These compounds also represent a new class of external crosslinkers, able to impart improved textural properties when compared to standard aliphatic crosslinkers.13C solid-state MAS NMR spectra of a series of paramagnetic metal acetylacetonate complexes; [VO(acac)2] (d1, S = ½), [V(acac)3] (d2, S = 1), [Ni(acac)2(H2O)2] (d8, S = 1), and [Cu(acac)2] (d9, S = ½), were assigned using modern NMR shielding calculations. This provided a reliable assignment of the chemical shifts and a qualitative insight into the hyperfine couplings. Our results show a reversal of the isotropic 13C shifts, δiso(13C), for CH3 and CO between the d1 and d2versus the d8 and d9 acetylacetonate complexes. The CH3 shifts change from about -150 ppm (d1,2) to roughly 1000 ppm (d8,9), whereas the CO shifts decrease from 800 ppm to about 150 ppm for d1,2 and d8,9, respectively. This was rationalized by comparison of total spin-density plots and computed contact couplings to those corresponding to singly occupied molecular orbitals (SOMOs). This revealed the interplay between spin delocalization of the SOMOs and spin polarization of the lower-energy MOs, influenced by both the molecular symmetry and the d-electron configuration. A large positive chemical shift results from spin delocalization and spin polarization acting in the same direction, whereas their cancellation corresponds to a small shift. The SOMO(s) for the d8 and d9 complexes are σ-like, implying spin-delocalization on the CH3 and CO groups of the acac ligand, cancelled only for CO by spin polarization. In contrast, the SOMOs of the d1 and d2 systems are π-like and a large CO-shift results from spin polarization, which accounts for the reversed assignment of δiso(13C) for CH3 and CO.The structure and properties of polysiloxane dendrimer melts are studied by extensive atomistic molecular dynamics simulations. Two homologous series differing in the spacer length are considered. In the first series the dendrimer spacers are the shortest ones, comprising only one oxygen atom, while in the second series the spacers consist of two oxygen atoms with the silicon atom in between. Melts of the dendrimers from the 3rd up to the 6th generation number are modelled in a wide temperature range from 273 to 600 K. A comparative study of the macroscopic melt characteristics such as the melt density and thermal expansion coefficients is performed for the two series. Analysis of the dendrimer structure in melts and in the isolated state shows that intermolecular interactions and interpenetration of dendrimer molecules in melts hardly affect the dendrimer interior organization. However, the presence of neighboring molecules significantly slows down their intramolecular dynamics in melts in comparison with that of isolated dendrimers. An increasing generation number causes an increase of the radius of the dendrimer interior region unavailable for neighboring molecules, which starts to exceed the length of the peripheral interpenetration layer for high-generation dendrimers; this fact could lead to different mechanisms of melt dynamics for lower and higher generation dendrimers.Substantial refractive index mismatches between substrate and layers lead to undulating baselines, which are known as interference fringes. These fringes can be attributed to multiple reflections inside the layers. For thin and plane parallel layers, these multiple reflections result in wave interference and electric field intensities which strongly depend on the location within the layer and wavenumber. In particular, the average electric field intensity is increased in spectral regions where the reflectance is reduced. Therefore, the most important precondition for the Beer-Lambert law to hold, absorption as the single reason for electric field intensity changes, is no longer valid and, since absorption is proportional to the electric field intensity, considerable deviations from the Beer-Lambert law result. Fringe removal is consequently synonymous with correcting deviations from the Beer-Lambert law in the spectra. Within this contribution, we introduce an appropriate formalism based on wave optics, which allows a particularly fast and simple correction of any interference based effects. We applied our approach for correcting transmittance spectra of Poly(methyl methacrylate) layers on silicon substrates. The interference effects were successfully removed and correct baselines, in good agreement with the calculated spectra, were obtained. Due to its sound theoretical foundation, our formalism can be used as benchmark to test the performance of other methods for interference fringe removal.The study of organic photovoltaics (OPVs) has made great progress in the past decade, mainly attributed to the invention of new active layer materials. Among various types of active layer materials, molecules with A-D-A (acceptor-donor-acceptor) architecture have demonstrated much great success in recent years. Thus, in this review, we will focus on A-D-A molecules used in OPVs from the viewpoint of chemists. Notably, the chemical structure-property relationships of A-D-A molecules will be highlighted and the underlying reasons for their outstanding performance will be discussed. The device stability correlated to A-D-A molecules will also be commented on. Finally, an outlook and challenges for future OPV molecule design and device fabrication to achieve higher performance will be presented.One-dimensional (1D) nanofibers constructed with structurally stable nano-architecture and highly conductive carbon components can be employed to develop enhanced anodic materials for lithium-ion batteries. Histone Acetyltransf inhibitor However, achieving an intricate combination of well-designed 1D-nanostructural materials and conductive carbon components for excellent lithium-ion storage capacity is a key challenge. In this study, novel and unique tube-in-tube structured nanofibers consisting of hollow metal oxide (CoFe2O4) nanospheres covered with a graphitic carbon (GC) layer were feasibly and successfully synthesized. A facile pitch solution infiltration method was applied to provide electrical conductivity in the tube-in-tube structure. Generally, mesophase pitch with liquid characteristics uniformly infiltrates the porous nanocrystals and transforms into graphitic layers around metallic CoFe2 alloys during the reduction process. The oxidation process that follows produces the hollow CoFe2O4 nanosphere by the nanoscale Kirkendall effect and the GC layer by selective decomposition of amorphous carbon layers.