An insight into the dual fluorescence of 3,6-dihydroxybenzene-1,2,4,5-tetracarboxylic acid tetraethyl ester – An experimental and theoretical study

2021 ◽  
Vol 252 ◽  
pp. 119496
Author(s):  
L.B. Aswathy ◽  
Ani Deepthi ◽  
E.G. Jayasree
Keyword(s):  
Theoretical Study ◽  
Tetracarboxylic Acid ◽  
Dual Fluorescence ◽  
Insight Into

Influence of solvent polarity on the dual fluorescence of p-N,N-dimethylaminobenzonitrile: An AM1 theoretical study

1990 ◽  
Vol 55 (8) ◽  
pp. 1891-1895 ◽  
Author(s):  
Peter Ertl
Keyword(s):  
Excited State ◽  
Theoretical Study ◽  
Solvent Polarity ◽  
Semiempirical Method ◽  
Dual Fluorescence ◽  
Long Wavelength ◽  
Polar Media ◽  
Wavelength Emission ◽  
Ground State Geometry ◽  
Influence Of Solvent

Twisting of the NMe2 group in p-N,N-dimethylaminobenzonitrile (DMABN) was investigated using AM1 semiempirical method with configuration interaction. Effect of polar media was considered by placing + and - charge centers ("sparkles") at appropriate places opposite the molecule. Optimized ground state geometry of DMABN is slightly twisted with the lowest vertical excited state of 1B character. As the polarity of media increases and/or the - NMe2 group twists, the symmetric 1A excited state having considerable charge separation becomes energetically favorable. Anomalous long-wavelength emission of DMABN comes from this state.

Through-Space Transmission of 19F-13C Coupling Via an Intermediate Bond. An Experimental and Theoretical Study

1987 ◽  
Vol 40 (12) ◽  
pp. 1923 ◽  
Author(s):  
ID Rae ◽  
ID Rae ◽  
A Staffa ◽  
A Staffa ◽  
AC Diz ◽  
...  
Keyword(s):  
Theoretical Study ◽  
Lone Pair ◽  
Electron Excitation ◽  
Carbonyl Groups ◽  
Polarization Propagator ◽  
Close Proximity ◽  
Fermi Contact ◽  
Intramolecular Hydrogen ◽  
Intermediate Bond ◽  
Insight Into

In order to obtain a deeper insight into the title effect, several compounds with an F atom very close to a C-H of a nearby functional group were synthesized and the relevant couplings measured. The most conspicuous case was that of 8-fluoro-2-hydroxynaphthalene-1-carbaldehyde where a close proximity between the F and H atoms is the result of fluorine-oxygen repulsion and the formation of an intramolecular hydrogen bond between the hydroxyl and carbonyl groups. The experimental four-bond J(F,CHO) coupling is 26.2 Hz. A compound very similar to this one, but without the OH group, was chosen on which to perform a polarization propagator analysis of the through-space (TS) coupling pathways, at the RPA-INDO level. The expression for the TS coupling in terms of the projected polarization propagator and perturbators was numerically analysed. It is found that this coupling is completely dominated by a TS component of the Fermi contact (FC) term, the main features of which are: ( i ) It decays exponentially with the F-H distance; (ii) Its main contribution comes from an electron excitation involving the F lone-pair, the C-H bond of the CHO moiety and its corresponding antibonding orbital;(iii) The π-type lone-pair does not contribute to the TS coupling pathway of the FC term.

H3O2 Bridging Ligand in a Metal–Organic Framework. Insight into the Aqua-Hydroxo↔Hydroxyl Equilibrium: A Combined Experimental and Theoretical Study

2013 ◽  
Vol 135 (15) ◽  
pp. 5782-5792 ◽  
Author(s):  
Richard F. D’Vries ◽  
Victor A. de la Peña-O’Shea ◽  
Natalia Snejko ◽  
Marta Iglesias ◽  
Enrique Gutiérrez-Puebla ◽  
...  
Keyword(s):  
Theoretical Study ◽  
Metal Organic Framework ◽  
Bridging Ligand ◽  
Metal Organic ◽  
Insight Into ◽  
Organic Framework

A Theoretical Insight Into the Multi-Level Governance

2019 ◽  
pp. 1-22
Author(s):  
Dilek Dede
Keyword(s):  
European Union ◽  
Literature Review ◽  
Theoretical Study ◽  
Research Question ◽  
The European Union ◽  
Foreign Politics ◽  
Multi Level ◽  
European Union Studies ◽  
Theoretical Insight ◽  
Insight Into

Multi-level governance has been described as an updated form of governance that began in the early 1990s. The traditional distinction between domestic and foreign politics was eliminated in the same period. This study aims at clarifying the concept of multi-level governance in both the Europeanization literature and the European Union studies. The research question is, What are the definitions, dynamics, characteristics of multi-level governance in both the Europeanization literature and the European Union studies? In methodology, it is a theoretical study that remains on literature review.

scholarly journals A Computational and Experimental Investigation of the Phonon and Optical Properties of Au2P3

Materials ◽  
2019 ◽  
Vol 12 (4) ◽  
pp. 555 ◽  
Author(s):  
Michael Snure ◽  
Timothy Prusnick ◽  
Elisabeth Bianco ◽  
Stefan Badescu
Keyword(s):  
Band Structure ◽  
First Principles ◽  
Theoretical Study ◽  
Narrow Band ◽  
Low Frequency ◽  
Future Research ◽  
First Principles Calculations ◽  
Raman Analysis ◽  
Raman Modes ◽  
Insight Into

In a combined experimental and theoretical study of gold phosphide (Au2P3), we investigate its vibrational properties, band structure, and dielectric properties, providing new insight into the properties of this underexplored material. Using a simple synthesis route, Au2P3 thin films were produced, enabling the first reported Raman analysis of this material. Coupled with first-principles calculations of these Raman modes, this analysis reveals that low-frequency vibrations are due to Au or mixed Au to P, and at higher frequencies, they are due to P vibrations. Further band structure and dielectric calculations reveal Au2P3 to be a narrow band (0.16 eV) indirect semiconductor. This work helps to fill major gaps in our understanding of key properties in this material that will benefit future research in this field.

A theoretical study of low-lying singlet and triplet excited states of quinazoline, quinoxaline and phthalazine: insight into triplet formation

2017 ◽  
Vol 19 (21) ◽  
pp. 13828-13837 ◽  
Author(s):  
Mihajlo Etinski ◽  
Christel M. Marian
Keyword(s):  
Excited States ◽  
Theoretical Study ◽  
Coupled Cluster ◽  
Triplet Excited States ◽  
Triplet Formation ◽  
Insight Into

Coupled-cluster based calculations on the ground and excited states of diazanaphthalenes provide insight into triplet formation.

Ligand-exchange mechanism: new insight into solid-phase extraction of uranium based on a combined experimental and theoretical study

2015 ◽  
Vol 17 (11) ◽  
pp. 7214-7223 ◽  
Author(s):  
Yin Tian ◽  
Jia Fu ◽  
Yi Zhang ◽  
Kecheng Cao ◽  
Chiyao Bai ◽  
...  
Keyword(s):  
Solid Phase Extraction ◽  
Ligand Exchange ◽  
Theoretical Study ◽  
Solid Phase ◽  
Exchange Process ◽  
Water Molecules ◽  
Phase Extraction ◽  
Extraction Mechanism ◽  
Coordinated Water ◽  
Insight Into

The extraction mechanism is an exchange process between the ligands on Urea-GO and the coordinated water molecules of uranyl.

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