title: Geometric and electronic structures of boron(III)-cored dyes tailored by incorporation of heteroatoms into ligands.
abstract: Complexation of a boron atom with a series of bidentate heterocyclic ligands successfully gives rise to corresponding BF2-chelated heteroarenes, which could be considered as novel boron(III)-cored dyes. These dye molecules exhibit planar structures and expanded π-conjugated backbones due to the locked conformation with a boron center. The geometric and electronic structures of these BF2 complexes can be tailored by embedding heteroatoms in the unique modes to form positional isomer and isoelectronic structures. The structure-property relationship is further elucidated by studying the photophysical properties, electrochemical behavior and quantum-chemical calculations.
authors: School of Chemistry and Chemical Engineering, State Key Laboratory of Metal Matrix Composites, Shanghai Jiao Tong University, Shanghai 200240 (P.R. China).
authors: Lin
authors: L
authors: Sun
authors: Fan
authors: F
authors: Zhang
authors: Xinyang
authors: X
authors: Wang
authors: Feng
authors: F
authors: Qiu
authors: Minzhao
authors: M
authors: Xue
authors: Giulia
authors: G
authors: Tregnago
authors: Franco
authors: F
authors: Cacialli
authors: Silvio
authors: S
authors: Osella
authors: David
authors: D
authors: Beljonne
authors: Xinliang
authors: X
authors: Feng
mesh_terms: D001896:Boron Compounds / Q000737:chemistry*; D004396:Coloring Agents / Q000737:chemistry*; D006571:Heterocyclic Compounds / Q000737:chemistry*; D008024:Ligands; D008958:Models, Molecular; D015394:Molecular Structure
chemical_list: D001896:Boron Compounds; D004396:Coloring Agents; D006571:Heterocyclic Compounds; D008024:Ligands
keywords: boron(III)-cored dyes; embedding; heterocyclic ligands; structure-property relationships; theoretical calculations