Journal ArticleDOI
Heteroleptic (2-fluoro-3-pyridyl)arylborinic 8-oxyquinolinates for the potential application in organic light-emitting devices.
Grzegorz Wesela-Bauman,Paulina Ciećwierz,Krzysztof Durka,Sergiusz Luliński,Janusz Serwatowski,Krzysztof Woźniak +5 more
TLDR
A one-pot protocol has been developed to obtain a series of luminescent heteroleptic diarylborinic complexes bearing the 2-fluoro-3-pyridyl and another aryl group attached to the boron atom chelated with a simple or functionalized 8-oxyquinolinato ligand.Abstract:
A one-pot protocol has been developed to obtain a series of luminescent heteroleptic diarylborinic complexes bearing the 2-fluoro-3-pyridyl and another aryl group attached to the boron atom chelated with a simple or functionalized 8-oxyquinolinato ligand. The tetrahedral geometry around the boron atom in all compounds has been established by the 11B NMR spectroscopy and/or X-ray diffraction technique. In the solution, the obtained complexes have emission maxima ranging from 502 to 525 nm at room temperature. The quantum yield of emission significantly depends on the type and position of the substituents in the 8-oxyquinolinato ligands and aryl rings. An interpretation of the experimental UV–vis absorption and emission spectral data is supported by theoretical calculations of the frontier molecular orbitals. Marcus theory was used to theoretically evaluate charge-transport properties of the obtained complexes.read more
Citations
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Journal ArticleDOI
Multicomponent syntheses of functional chromophores.
Lucilla Levi,Thomas Müller +1 more
TL;DR: This review encompasses the advances in the preparation of functional π-electron systems via multicomponent processes during the past few years, based both on the scaffold and chromophore concepts.
Journal ArticleDOI
syn-1,2-carboboration of alkynes with borenium cations.
Ian A. Cade,Michael J. Ingleson +1 more
TL;DR: DFT calculations at the M06-2X/6-311G(d,p)/PCM(DCM) level confirm that the higher migratory aptitude of Ph versus Me leads to a lower barrier to 1,2- carboboration relative to 1-1-carboboration.
Journal ArticleDOI
Boranil dye based “turn-on” fluorescent probes for detection of hydrogen peroxide and their cell imaging application
Jayabalan Shanmugapriya,Kandasamy Rajaguru,Gandhi Sivaraman,Shanmugam Muthusubramanian,Nattamai Bhuvanesh +4 more
TL;DR: The synthesis of boranil dye fluorescent probes for the detection of hydrogen peroxide exhibited high selectivity and good sensitivity and a rapid response time and have been successfully applied for imaging of H2O2 in HeLa cells under physiological conditions.
Journal ArticleDOI
Tuning of the colour and chemical stability of model boranils: a strong effect of structural modifications.
Grzegorz Wesela-Bauman,Grzegorz Wesela-Bauman,Mateusz Urban,Sergiusz Luliński,Janusz Serwatowski,Krzysztof Woźniak +5 more
TL;DR: Time-dependent UV-Vis absorption measurements revealed that diphenylborinic salicydeneaniline complexes undergo slow degradation in solution under ambient conditions, and the use of a naphthalene-based chromophore or the introduction of fluorinated phenyl groups at the boron atom resulted in stable systems.
Journal ArticleDOI
Boron complexes of aromatic ring fused iminopyrrolyl ligands: synthesis, structure, and luminescence properties.
D. Suresh,D. Suresh,Bruno Sommer Ferreira,Patrícia S. Lopes,Clara S. B. Gomes,Paramasivam Krishnamoorthy,Ana Charas,Diogo Vila-Viçosa,Jorge Morgado,Maria José Calhorda,António L. Maçanita,Pedro T. Gomes +11 more
TL;DR: DFT and TDDFT calculations showed that 2,6-iPr2C6H3N-substituents or, to a smaller extent, the indolyl group prevent a planar geometry of the ligand in the excited state and reveal the existence of a low energy weak band in all the indolel complexes, which is responsible for the different optical properties.
References
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Journal ArticleDOI
Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density
TL;DR: Numerical calculations on a number of atoms, positive ions, and molecules, of both open- and closed-shell type, show that density-functional formulas for the correlation energy and correlation potential give correlation energies within a few percent.
Journal ArticleDOI
A short history of SHELX
TL;DR: This paper could serve as a general literature citation when one or more of the open-source SH ELX programs (and the Bruker AXS version SHELXTL) are employed in the course of a crystal-structure determination.
Journal ArticleDOI
VMD: Visual molecular dynamics
TL;DR: VMD is a molecular graphics program designed for the display and analysis of molecular assemblies, in particular biopolymers such as proteins and nucleic acids, which can simultaneously display any number of structures using a wide variety of rendering styles and coloring methods.
Journal ArticleDOI
Density-functional exchange-energy approximation with correct asymptotic behavior.
TL;DR: This work reports a gradient-corrected exchange-energy functional, containing only one parameter, that fits the exact Hartree-Fock exchange energies of a wide variety of atomic systems with remarkable accuracy, surpassing the performance of previous functionals containing two parameters or more.
Journal ArticleDOI
Semiempirical GGA-type density functional constructed with a long-range dispersion correction.
TL;DR: A new density functional of the generalized gradient approximation (GGA) type for general chemistry applications termed B97‐D is proposed, based on Becke's power‐series ansatz from 1997, and is explicitly parameterized by including damped atom‐pairwise dispersion corrections of the form C6 · R−6.
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