Solvatochromic and Aggregation-Induced Emission Active Nitrophenyl-Substituted Pyrrolidinone-Fused-1,2-Azaborine with a Pre-Twisted Molecular Geometry.

Boron-nitrogen-containing heterocycles with extended conjugated π-systems such as polycyclic aromatic 1,2-azaborines, hold the fascination of organic chemists due to their unique optoelectronic properties. However, the majority of polycyclic aromatic 1,2-azaborines aggregate at high concentrations or in the solid-state, resulting in aggregation-caused quenching (ACQ) of emission. This practical limitation poses significant challenges for polycyclic aromatic 1,2-azaborines' use in many applications.

A Fermi resonance and a parallel-proton-transfer overtone in the Raman spectrum of linear centrosymmetric NH: A polarizability-driven first principles molecular dynamics study.

We present molecular dynamics (MD), polarizability driven MD (α-DMD), and pump-probe simulations of Raman spectra of the protonated nitrogen dimer NH, and some of its isotopologues, using the explicitly correlated coupled-cluster singles and doubles with perturbative triples [CCSD(T)]-F12b/aug-cc-pVTZ based potential energy surface in permutationally invariant polynomials (PIPs) of Yu et al. [J. Phys.