Acenes, especially tetracene derivatives, are used as singlet fission materials. The recent synthesis of Dodecaphenyl tetracene (showing end-to-end twist angles of 96-98 degrees) and twisted anthracene derivatives show that the synthesis of twisted linear oligoacenes is possible. Energy calculations and NICS-X-scan studies predict the twisted acenes...

Three hypothetical complexes were theoretically designed using diimides (PMDI, NTCDI, and PTCDI) as the acceptor unit and B(III)-submonoazaporphyrin (1) as the donor unit. Theoretical calculations show that the first hyperpolarizabilities of these complexes can increase significantly with increasing size of the diimide unit. Abstract Three...

a-BiB3O6 (BiBO) is an important nonlinear optical (NLO) material with high efficiency for applications in harmonic generations and quantum technology. Owing to its low symmetry and cooperative Bi3+ lone pair arrangement, it has also exceptional large piezoelectric and electro-optic coefficients and strong anisotropies on other material characteristics....

In MLCT chromophores, internal conversion (IC) in the form of hole reconfiguration pathways (HR) is a major source of dissipation of the absorbed photon energy. Therefore, it is desirable to minimize their impact in energy conversion schemes by slowing them down. According to previous findings on {Ru(bpy)} chromophores, donor-acceptor interactions between...

The chirped-pulse Fourier Transform microwave spectrum of 2-tert-butylphenol, used in antioxidant manufacturing, is studied within 2–8 GHz. Analysis yields precise structural details of its most stable conformer and argon complex. Monomer conformation reveals coplanar hydroxyl group alignment with the ring, reducing steric interference. Computational...

NiMo-S₂/γ-Al₂O₃ catalysts are commonly used in hydrotreating to enhance fossil fuel quality. The extensive research on these catalysts reveals a gap in understanding the role of Ni, often underestimated as an inactive sulfide phase or just a MoS₂ promoter. In this work, we focused on analyzing whether well-dispersed supported nickel nanoparticles can...