Structure of Organoboron Dyes and Multiphoton Absorption: Insights from Theory.

ABSTRACT: Computer simulations play an essential role in the interpretation of experimental multiphoton absorption spectra. In addition, models derived from theory allow for the establishment of "structure-property" relationships. This work contributes to these efforts and presents the results of an analysis of two- and three-photon absorptions for a set comprising 450 conjugated molecules performed at the CAM-B3LYP/aug-cc-pVDZ level. The molecular set is composed of organoboron dyes presenting various core topologies combined with a palette of conjugated linkers giving donor-acceptor architectures. The charge-transfer character of the investigated structures is manifested by the presence of the low-lying electronic excited state. The multiphoton excitation to the state in question is intense and si

SUBMITTER: Ahmadzadeh K 

PROVIDER: S-EPMC12451736 | biostudies-literature | 2025 Sep

REPOSITORIES: biostudies-literature