Quantum-chemical study of oxophosphorus dipyrromethene (PODIPY) fluorophore coordination environment

Publication date: Available online 30 July 2019Source: Computational and Theoretical ChemistryAuthor(s): Artyom Y. Shagurin, Sergey D. Usoltsev, Yuriy S. MarfinAbstractBoron dipyrrin (BODIPY) fluorophores possess a range of excellent spectral characteristics, making their parent structure a useful scaffold for design of optically active molecules. Recently, new oxophosporus dipyrrin (PODIPY) compounds were introduced. They were shown to possess spectroscopic properties similar to those of corresponding BODIPY dyes. However, better solubility in polar solvents makes PODIPY better candidate for in vitro and in vivo fluorescent diagnostics. Here we give further insight into the structure and spectroscopic properties of the PODIPY dye. Theoretically predicted coordination center geometries correspond to the ones found experimentally for phosphorus phthalocyanines, corrolazines and other known P(V) heterocyclic complexes. DFT and WFT methods are employed to study geometrical, energetical and resulting spectral characteristics of the structural isomers.Graphical abstract
Source: Computational and Theoretical Chemistry - Category: Chemistry Source Type: research