The 1:2 reaction of [μ-(dmpm)Pt(nbe)]2 (dmpm=bis(dimethylphosphino)methane, nbe=norbornene) with Cl2BNR(SiMe3) (R=tBu, SiMe3) yields unsymmetrical (N-aminoboryl)aminoboryl PtI2 complexes by B−N coupling via ClSiMe3 elimination. A subsequent intramolecular elimination from the tBu-derivative leads to cyclization BNBN unit, forming a unique 1,3,2,4-diazadiboretidin-2-yl ligand. In contrast, analo...

Electron-electron interactions in general lead to both ground state and excited state confinement. We show, however, that in phenyl-substituted polyacetylenes electron-electron interactions cause enhanced delocalization of quasiparticles in the optically excited state from the backbone polyene chain into the phenyl groups, which in turn leads to enhanced confinement in the chain direction. This...

We have developed new synthetic methodology for benzotriazinyl radicals that exhibit spin delocalization, low oxidation potentials, and ferromagnetic interactions in the solid state via π-π interactions, making them promising candidates for multifunctional magnetic materials.

Graphite carbon nitride (g-C3N4) has become an emerging metal-free photocatalyst and attracted the attention of researchers. However, pure g-C3N4 (PCN) prepared by traditional thermal condensation polymerization a low heptazine ring chains large number charge recombination centers, which hinder in-plane transport, leading to undesirable photocatalytic performance. Herein, PCN fabrication treatm...

Quantum-chemical calculations were performed for all possible nine neutral tautomers of purine and their oxidized and reduced forms in water {PCM//DFT(B3LYP)/6-311+G(d,p)} and compared to those in the gas phase {DFT(B3LYP)/6-311+G(d,p)}. PCM hydration influences geometries, π-electron delocalization, and relative energies of purine tautomers in different ways. Generally, the harmonic oscillator...

The photoexcited triplet states of a series of linear and cyclic butadiyne-linked porphyrin oligomers were investigated by transient Electron Paramagnetic Resonance (EPR) and Electron Nuclear DOuble Resonance (ENDOR). The spatial delocalization of the triplet state wave function in systems with different numbers of porphyrin units and different geometries was analyzed in terms of zero-field spl...

In the title compound C(13)H(19)N(5)O(4), which belongs to the insecticidally active neonicotinoid group of compounds, the triazane ring exhibits a half-chair conformation. The large discrepancy between the two nitro O-N-N bond angles [116.1 (2) and 123.98 (19)°] may be attributed to intra-molecular N-H⋯O hydrogen bonding involving one of the nitro O atoms as the acceptor. The delocalization of...

The making and breaking of σ bonds is an integral part of almost all photochemical reactions. Yet, the electronic states of σ electrons are not nearly as well understood as the states of π-electron systems. Efforts in our laboratory to enhance the current state of their understanding are described, using the specific example of oligosilanes. We address the intrinsically cyclic nature of σ deloc...

The title mol-ecule, C(8)H(6)BrNS(2), is almost planar with a dihedral angle of 0.9 (1)° between the benzene and thia-zole rings. The values of the geometry-based index of aromaticity (HOMA) and the nucleus-independent chemical shift (NICS) for the two cyclic fragments of the title mol-ecule are 0.95 and -9.61, respectively, for the benzene ring, and 0.69 and -7.71, respectively, for the thia-z...