scholarly journals BN-Embedded Perylenes

Molecules ◽  
2021 ◽  
Vol 26 (23) ◽  
pp. 7148
Author(s):  
Xiangdong Fang
Keyword(s):  
Nmr Spectroscopy ◽  
Dft Calculations ◽  
Photophysical Properties ◽  
Coupling Reaction ◽  
Molecular Structures ◽  
Single Crystal Diffraction ◽  
Naphthalene Derivatives ◽  
X Ray ◽  
Π Stacking Interaction ◽  
Metal Catalyzed

Transition metal catalyzed coupling reaction strategy has been utilized in the synthesis of two novel BN-perylenes starting from halogenated BN-naphthalene derivatives. The molecular structures and packing modes of BN-perylenes were confirmed by NMR spectroscopy and X-ray single-crystal diffraction experiments. Their photophysical properties were further investigated using UV-vis and fluorescence spectroscopy and DFT calculations. Interestingly, the isosteric BN-insertion in perylene system resulted in stronger π-π stacking interaction both in solid and solution phases. The synthesized BN-perylenes are proved to be highly stable and thus provide a new valuable platform for novel organic materials applications which is otherwise inaccessible to date.

scholarly journals Highly Luminescent 4H-1,2,4-Triazole Derivatives: Synthesis, Molecular Structure and Photophysical Properties

Materials ◽  
2020 ◽  
Vol 13 (24) ◽  
pp. 5627
Author(s):  
Monika Olesiejuk ◽  
Agnieszka Kudelko ◽  
Marcin Świątkowski
Keyword(s):  
Photophysical Properties ◽  
Coupling Reaction ◽  
Cross Coupling ◽  
Luminescent Properties ◽  
Boronic Acids ◽  
Molecular Structures ◽  
X Ray ◽  
Cross Coupling Reaction ◽  
Alternative Approach ◽  
Large Quantum

An alternative approach to the Suzuki cross-coupling reaction is used to synthesize a series of new luminophores based on 4-alkyl-4H-1,2,4-triazole cores conjugated via 1,4-phenylene linker to fused-bicyclic and tricyclic aromatic, or heteroaromatic arrangements. The described methodology allows one to conduct the coupling reaction with the use of commercially available boronic acids in the presence of conventional solvents or ionic liquids and produced excellent yields. It was found that the use of ultrasounds or microwaves significantly accelerates the reaction. The obtained compounds exhibited high luminescent properties and a large quantum yield of emitted photons. The X-ray molecular structures of three highly conjugated 4H-1,2,4-triazole representatives are also presented.

scholarly journals Ti Catalyzed Hydroamination: A Direct Functionalization of Cu Acetylide

2019 ◽  
Author(s):  
Han Hao ◽  
Laurel Schafer
Keyword(s):  
Nmr Spectroscopy ◽  
Transition Metal ◽  
Single Crystal ◽  
Mechanistic Studies ◽  
Single Crystal Diffraction ◽  
X Ray ◽  
Early Transition Metal ◽  
Direct Functionalization ◽  
Metal Catalyzed ◽  
Early Transition

In the presence of a bis-amidate-bis-amido Ti pre-catalyst, an NHC supported Cu acetylide was reacted with <i>p</i>-toluidine to generate a new Cu containing species almost quantitatively. The product was analyzed by NMR spectroscopy and X-ray single crystal diffraction to be a Cu enamide. Preliminary mechanistic studies suggest the reaction follows well accepted [2+2] cycloaddition mechanism for early transition metal catalyzed hydroamination. Furthermore, the reaction is likely to be a direct functionalization of the alkyne moiety of the Cu acetylide.

scholarly journals Ti Catalyzed Hydroamination: A Direct Functionalization of Cu Acetylide

2019 ◽  
Author(s):  
Han Hao ◽  
Laurel Schafer
Keyword(s):  
Nmr Spectroscopy ◽  
Transition Metal ◽  
Single Crystal ◽  
Mechanistic Studies ◽  
Single Crystal Diffraction ◽  
X Ray ◽  
Early Transition Metal ◽  
Direct Functionalization ◽  
Metal Catalyzed ◽  
Early Transition

In the presence of a bis-amidate-bis-amido Ti pre-catalyst, an NHC supported Cu acetylide was reacted with <i>p</i>-toluidine to generate a new Cu containing species almost quantitatively. The product was analyzed by NMR spectroscopy and X-ray single crystal diffraction to be a Cu enamide. Preliminary mechanistic studies suggest the reaction follows well accepted [2+2] cycloaddition mechanism for early transition metal catalyzed hydroamination. Furthermore, the reaction is likely to be a direct functionalization of the alkyne moiety of the Cu acetylide.

scholarly journals Synthesis, characterization and modeling of self-assembled porphyrin nanorods

2019 ◽  
Vol 23 (11n12) ◽  
pp. 1346-1354 ◽  
Author(s):  
Danielle Laurencin ◽  
Pascal G. Yot ◽  
Christel Gervais ◽  
Yannick Guari ◽  
Sébastien Clément ◽  
...  
Keyword(s):  
Solid State ◽  
Nmr Spectroscopy ◽  
Dft Calculations ◽  
Powder Diffraction ◽  
Solid State Nmr ◽  
Molecular Level ◽  
Ion Association ◽  
Free Base ◽  
X Ray ◽  
Solid State Nmr Spectroscopy

Porphyrin nanorods were prepared by ion-association between free-base meso 5,10,15,20-tetrakis-(4-[Formula: see text]-methylpyridinium)porphyrin cations and tetraphenylborate anions. The nanorods have variable lengths (up to a few micrometers long) and diameters ([Formula: see text]50–500 nm). Their structure at the molecular level was elucidated by combining multinuclear solid state NMR spectroscopy, synchrotron X-ray powder diffraction and DFT calculations.

Structure of 1-methyl-2-oxo-pyrido[2,1b][3,4]dihydropyrimidinium bromide studied by X-ray diffraction, FTIR and NMR spectroscopy and DFT calculations

2007 ◽  
Vol 843 (1-3) ◽  
pp. 107-115 ◽  
Author(s):  
M. Szafran ◽  
I. Kowalczyk ◽  
E. Bartoszak-Adamska ◽  
M. Jaskólski ◽  
B. Nowak-Wydra
Keyword(s):  
Nmr Spectroscopy ◽  
Dft Calculations ◽  
X Ray Diffraction ◽  
X Ray

Experimental and computational structural study of two hindered aminoanthraquinones in crystals and solutions

2000 ◽  
Vol 215 (9) ◽  
Author(s):  
A.V. Yatsenko ◽  
K.A. Paseshnichenko ◽  
S.I. Popov
Keyword(s):  
Solid State ◽  
Single Crystal ◽  
Electronic Spectra ◽  
Molecular Structures ◽  
Amino Group ◽  
Single Crystal Diffraction ◽  
Molecular Conformations ◽  
X Ray ◽  
Crystal And Molecular Structures ◽  
Visible Spectra

The crystal and molecular structures of 2-methyl-1-methylamino-anthraquinone (I) and 1-methylphenylamino-anthraquinone (II) were studied by the X-ray single-crystal diffraction and the visible spectra of crystalline specimens and their solutions were recorded. The molecule I is closely planar, whereas in the molecule II the amino group is 58° rotated out of the plane of the anthraquinone skeleton. In both structures the molecules pack in stacks. The comparison of experimental and calculated (on the DFT and AM1 levels) molecular structures, together with the comparison of experimental and INDO/S-calculated electronic spectra, give the evidence that molecular conformations (especially for II) change upon transfer from the solid state to solutions, and the π-delocalisation throughout the whole molecule enhances in the solid state.

Structures of Nonheme Oxoiron(IV) Complexes from X-ray Crystallography, NMR Spectroscopy, and DFT Calculations

2005 ◽  
Vol 44 (24) ◽  
pp. 3690-3694 ◽  
Author(s):  
Eric J. Klinker ◽  
József Kaizer ◽  
William W. Brennessel ◽  
Nathaniel L. Woodrum ◽  
Christopher J. Cramer ◽  
...  
Keyword(s):  
Nmr Spectroscopy ◽  
Dft Calculations ◽  
X Ray ◽  
X Ray Crystallography

scholarly journals Solvent-dependent nuclearity, geometry and catalytic activity of [(SPhos)Pd(Ph)Cl]2

2017 ◽  
Vol 46 (22) ◽  
pp. 7223-7231 ◽  
Author(s):  
John B. Brazier ◽  
Mark A. Newton ◽  
Elena M. Barreiro ◽  
Luis A. Adrio ◽  
Leticia Naya ◽  
...  
Keyword(s):  
Mass Spectrometry ◽  
Catalytic Activity ◽  
Fine Structure ◽  
Nmr Spectroscopy ◽  
Dft Calculations ◽  
Palladium Complex ◽  
Exafs Spectroscopy ◽  
X Ray ◽  
Absorption Fine ◽  
X Ray Absorption

The nuclearity and structures of the palladium complex [(SPhos)Pd(Ph)Cl]2 in the solid and solution states are revisited using a combination of Extended X-ray Absorption Fine Structure (EXAFS) spectroscopy, NMR spectroscopy, mass spectrometry, DFT calculations and trapping experiments.

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