Fluorescence and Theoretical Calculation of Phenylhydrazone Derivatives and Fluorine Boron Complex: Synthesis and Fluorescence Characteristics

2020 ◽  
Vol 42 (1) ◽  
pp. 10-10
Author(s):  
Ping Tang Ping Tang ◽  
Luping Lyu and Yujin Li Luping Lyu and Yujin Li
Keyword(s):  
Density Functional Theory ◽  
Solid State ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Excitation Density ◽  
Functional Theory ◽  
Fluorescent Intensity ◽  
Fluorescence Characteristics ◽  
Boron Complex ◽  
Phenylhydrazone Derivatives

A sereis of phenylhydrazone-based derivatives and their corresponding BF2 complexes were synthesized efficiently by a three-step reaction. Photophysical performance was investigated in different organic solvents and in the solid state. Although these compounds exhibited feeble fluorescent intensity in solution-state, BF2 complexes showed weaker fluorescence in solid state compared to precursors 2, which were caused by slight geometry relaxation of upon photo excitation. Density Functional Theory calculations was carried out to confirm above inference.

scholarly journals Polymorphs of Rb3ScF6: X-ray and Neutron Diffraction, Solid-State NMR, and Density Functional Theory Calculations Study

2021 ◽  
Vol 60 (8) ◽  
pp. 6016-6026
Author(s):  
Aydar Rakhmatullin ◽  
Maxim S. Molokeev ◽  
Graham King ◽  
Ilya B. Polovov ◽  
Konstantin V. Maksimtsev ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Solid State ◽  
Neutron Diffraction ◽  
Solid State Nmr ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
X Ray

scholarly journals CO2 activation through silylimido and silylamido zirconium hydrides supported on N-donor chelating SBA15 surface ligands

2016 ◽  
Vol 52 (12) ◽  
pp. 2577-2580 ◽  
Author(s):  
Farhan Ahmad Pasha ◽  
Anissa Bendjeriou-Sedjerari ◽  
Edy Abou-Hamad ◽  
Kuo-Wei Huang ◽  
Jean-Marie Basset
Keyword(s):  
Density Functional Theory ◽  
Solid State ◽  
Solid State Nmr ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Co2 Activation ◽  
Functional Theory ◽  
Surface Ligands ◽  
Different Types ◽  
Zirconium Hydrides

Density functional theory calculations and 2D 1H–13C HETCOR solid state NMR spectroscopy prove that CO2 can be used to probe, by its own reactivity, different types of N-donor surface ligands on SBA15-supported ZrIV hydrides: [(Si–O–)(Si–N)[Zr]H] and [(Si–NH–)(Si–X–)[Zr]H2] (XO or NH).

Rubrene untwisted: common density functional theory calculations overestimate its deviant tendencies

2021 ◽  
Author(s):  
Chandler Greenwell ◽  
Gregory J. O. Beran
Keyword(s):  
Density Functional Theory ◽  
Solid State ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Density Functionals ◽  
Functional Theory ◽  
Solid State Structures

Delocalization error in common density functionals artificially stabilizes twisted rubrene, which can lead to incorrect predictions of solid state structures.

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