Pseudo-Jahn-Teller Effect in Natural Compounds and Its Possible Role in Straintronics I: Hypericin and Its Analogs.

ABSTRACT: The distortions and instability of high-symmetry configurations of polyatomic systems in nondegenerate states are usually ascribed to the pseudo-Jahn-Teller effect (PJTE). The geometries of hypericin, isohypericin, and fringelite D were optimized within various symmetry groups. Group-theoretical treatment and (TD-)DFT calculations were used to identify the corresponding electronic states during the symmetry descent. The symmetry descent paths (up to the stable structures without imaginary vibrations) were determined using the corresponding imaginary vibrations as their kernel subgroups starting from the highest possible symmetry group. The vibronic interaction between the ground and excited electronic states relates to an increasing energy difference of both states during the symmetry decr

SUBMITTER: Stellerova D 

PROVIDER: S-EPMC11643763 | biostudies-literature | 2024 Nov

REPOSITORIES: biostudies-literature