Study of Photoselectivity in Linear Conjugated Chromophores Using the XMS-CASPT2 Method.

ABSTRACT: Photoisomerization, the structural alteration of molecules upon absorption of light, is crucial for the function of biological chromophores such as retinal in opsins, proteins vital for vision and other light-sensitive processes. The intrinsic selectivity of this isomerization process (i.e., which double bond in the chromophore is isomerized) is governed by both the inherent properties of the chromophore and its surrounding environment. In this study, we employ the extended multistate complete active space second-order perturbation theory (XMS-CASPT2) method to investigate photoisomerization selectivity in linear conjugated chromophores, focusing on two simple molecular models resembling retinal. By analyzing electronic energies, intramolecular charge separation, and conical intersection t

SUBMITTER: Sen S 

PROVIDER: S-EPMC11613312 | biostudies-literature | 2024 Nov

REPOSITORIES: biostudies-literature