Chameleonic Photo- and Mechanoluminescence in Pyrazolate-Bridged NHC Cyclometalated Platinum Complexes.

ABSTRACT: DFT investigations on the ground (GS) and the first triplet (T₁) excited state potential energy surfaces (PES) were performed on a new series of platinum-butterfly complexes, [{Pt(C^∧C*)(μ-Rpz)}₂] (Rpz: pz, 1; 4-Mepz, 2; 3,5-dmpz, 3; 3,5-dppz, 4), containing a cyclometalated NHC in their wings. The geometries of two close-lying local minima corresponding to butterfly spread conformers, 1s-4s, and butterfly folded ones, 1f-4f, with long and short Pt-Pt separations, respectively, were optimized in the GS and T₁ PES. A comparison of the GS and T₁ energy profiles revealed that an opposite trend is obtained in the relative stability of folded and spread conformers, the latter being more

SUBMITTER: Sicilia V 

PROVIDER: S-EPMC8892954 | biostudies-literature | 2021 Aug

REPOSITORIES: biostudies-literature