scholarly journals Spectral Characteristics and Molecular Structure of (E)-1-(4-Chlorophenyl)-3-(4-(dimethylamino)phenyl)prop-2-en-1-one (DAP)

Materials ◽  
2021 ◽  
Vol 14 (11) ◽  
pp. 2766
Author(s):  
O. Aldaghri
Keyword(s):  
Molecular Structure ◽  
Pump Power ◽  
Density Functional ◽  
Fluorescence Spectra ◽  
Photophysical Properties ◽  
Spectral Characteristics ◽  
Laser Medium ◽  
Power Laser ◽  
Functional Theory ◽  
Influence Of Solvents

In this work, a laser dye of (E)-1-(4-chlorophenyl)-3-(4-(dimethylamino)phenyl)prop-2-en-1-one (DAP) was synthesized and examined as a new laser medium. The compound DAP’s photophysical properties were investigated under the influence of solvents, concentrations, and pump power excitations. The absorption spectra showed a single band, and the shape of the spectra remained the same, regardless of the optical density. The fluorescence spectra showed a band around 538 nm; its intensity was inversely proportional to the concentration. DAP exhibits dual amplified spontaneous emission (ASE) bands at 545 and 565 nm under suitable pump power laser excitation and concentration. The results revealed that the ASE band at 565 nm is affected by solvents polarity, concentrations and pump power energies. This band could be attributed to the combination of two excited molecules and the solvent between them (superexciplex). Moreover, the molecular structure, the energy bandgap, and the total energy of DAP was calculated using density functional theory.

scholarly journals Theoretical study of lumichrome, 1-methyl-lumichrome and lumiflavin binding ability with thymine

2021 ◽  
Vol 14 (1) ◽  
pp. 7-13
Author(s):  
Denisa Cagardová ◽  
Martin Michalík ◽  
Vladimír Lukeš
Keyword(s):  
Hydrogen Bonds ◽  
Density Functional ◽  
Fluorescence Spectra ◽  
Photophysical Properties ◽  
Theoretical Data ◽  
Binding Ability ◽  
Functional Theory ◽  
The Density Functional Theory ◽  
Electronic Ground ◽  
Experimental Absorption

Abstract Gas-phase geometry and electronic structure of lumichrome, 1-methyl-lumichrome and lumiflavin in the electronic ground state and their excited states were investigated using the Density Functional Theory. Their binding ability with thymine was estimated for model van der Waals dimers with two intermolecular hydrogen bonds. The influence of hydrogen bonds on their photophysical properties was analyzed. Obtained theoretical data were compared with available experimental absorption and fluorescence spectra.

Synthesis, Conformational Analysis and Crystal Structure of New Thioxo, Oxo, Seleno Diastereomeric Cyclophosphamides Containing 1,3,2-dioxaphosphorinane

2019 ◽  
Vol 23 (2) ◽  
pp. 205-213
Author(s):  
Dorra Kanzari-Mnallah ◽  
Med L. Efrit ◽  
Jiří Pavlíček ◽  
Frédéric Vellieux ◽  
Habib Boughzala ◽  
...  
Keyword(s):  
Molecular Structure ◽  
Crystal Structure ◽  
Density Functional ◽  
Chemical Shifts ◽  
Structural Determination ◽  
Conformational Study ◽  
Functional Theory ◽  
One Step ◽  
High Resolution Mass Spectroscopy ◽  
Resolution Mass

Thioxo, Oxo and Seleno diastereomeric cyclophosphamides containing 1,3,2- dioxaphosphorinane are prepared by a one-step chemical reaction. Their structural determination is carried out by means of Nuclear Magnetic Resonance NMR (31P, 1 H, 13C) and High-Resolution Mass Spectroscopy (HRMS). The conformational study of diastereomeric products is described. Density Functional Theory (DFT) calculations allowed the identification of preferred conformations. Experimental and calculated 31P, 13C, 1H NMR chemical shifts are compared. The molecular structure of the 2-Benzylamino-5-methyl-5- propyl-2-oxo-1,3,2-dioxaphosphorinane (3d) has been determined by means of crystal Xray diffraction methods.

Photophysical Properties of N-Methyl and N-Acetyl Substituted Alloxazine: A Theoretical Investigation

2021 ◽  
Author(s):  
Huimin Guo ◽  
Xiaolin Ma ◽  
Zhiwen Lei ◽  
Yang Qiu ◽  
Bernhard Dick ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Theoretical Investigation ◽  
Density Functional ◽  
Photophysical Properties ◽  
Time Dependent ◽  
Functional Theory ◽  
Td Dft ◽  
Dependent Density

The electronic structure and photophysical properties of a series of N-Methyl and N-Acetyl substituted alloxazine (AZs) were investigated with extensive density functional theory (DFT) and time-dependent density functional theory (TD-DFT)...

Anthracene Based AIE Active Probe for Colorimetric and Fluorimetric Detection of Cu2+ Ions

2019 ◽  
Vol 233 (7) ◽  
pp. 895-911 ◽  
Author(s):  
Abdullah G. Al-Sehemi ◽  
Ahmad Irfan ◽  
Mehboobali Pannipara ◽  
Mohammed A. Assiri ◽  
Abul Kalam
Keyword(s):  
Charge Transfer ◽  
Density Functional ◽  
Photophysical Properties ◽  
Functional Theory ◽  
Water Fraction ◽  
Cu Complex ◽  
Active Probe ◽  
And Function ◽  
Intra Molecular Charge Transfer ◽  
Metal Charge Transfer

Abstract A novel aggregation induced emission (AIE) active anthracene based dihydroquinazolinone derivative (probe 1) has been synthesized and characterized by means of spectroscopic methods. The photophysical properties of this probe have been investigated in solvents of different polarity display that fluorescence states are of intramolecular charge transfer (ICT) character. Probe 1 show clear AIE behavior in water/THF mixture on reaching water fraction 95%. The AIE behavior of probe 1 have been exploited for the detection of metal ions in aqueous solution which reveals high selectivity and sensitivity towards Cu2+ ions by colorimetrically and function as a chemosensor in a remarkable turn-off fluorescence manner. Further, the experimental results were investigated by computational means by optimizing the ground state geometries of probe 1 and probe 1-Cu complex using density functional theory (DFT) at B3LYP/6-31G∗∗ and B3LYP/6-31G∗∗(LANL2DZ) levels of theory. Intra-molecular charge transfer was observed in probe 1 while ligand to metal charge transfer (LMCT) for probe 1-Cu complex.

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