Breaking the Symmetry of Pyrimidine: Solvent Effects and Core-Excited State Dynamics.

ABSTRACT: Symmetry and its breaking crucially define the chemical properties of molecules and their functionality. Resonant inelastic X-ray scattering is a local electronic structure probe reporting on molecular symmetry and its dynamical breaking within the femtosecond scattering duration. Here, we study pyrimidine, a system from the C_2v point group, in an aqueous solution environment, using scattering though its 2a₂ resonance. Despite the absence of clean parity selection rules for decay transitions from in-plane orbitals, scattering channels including decay from the 7b₂ and 11a₁ orbitals with nitrogen lone pair character are a direct probe for molecular symmetry. Computed spectra of explicitly solvated molecules sampled from a molecular dy

SUBMITTER: Eckert S 

PROVIDER: S-EPMC8436212 | biostudies-literature | 2021 Sep

REPOSITORIES: biostudies-literature