Electronic effects in profluorescent benzotriazinyl radicals: A combined experimental and theoretical study

2020 ◽  
Author(s):  
Jessica Exner ◽  
Ivan Maisuls ◽  
Anja Massolle ◽  
Sina Klabunde ◽  
Michael Ryan Hansen ◽  
...  
Keyword(s):  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Theoretical Study ◽  
Electronic Effects ◽  
Radical Trapping

The synthesis, photophysical characterization, and quantum chemical calculations of a series of benzotriazinyl radicals and their styryl radical trapping products are presented. The benzotriazinyl radicals are non-luminescent but surprisingly the...

scholarly journals Theoretical study on the reaction mechanism of the thermal cis–trans isomerization of fluorine-substituted azobenzene derivatives

RSC Advances ◽  
2018 ◽  
Vol 8 (21) ◽  
pp. 11580-11588 ◽  
Author(s):  
Xiao-Mei Liu ◽  
Xing-Yi Jin ◽  
Zhi-Xiang Zhang ◽  
Jian Wang ◽  
Fu-Quan Bai
Keyword(s):  
Reaction Mechanism ◽  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Theoretical Study ◽  
Thermal Isomerization ◽  
Trans Isomerization ◽  
Azobenzene Derivatives

Quantum chemical calculations of a set of valid photoswitches of azobenzene compounds, with the aim of describing their thermal isomerization.

Structure and energetics of the anisole–Arn (n = 1, 2, 3) complexes: high-resolution resonant two-photon and threshold ionization experiments, and quantum chemical calculations

2015 ◽  
Vol 17 (19) ◽  
pp. 12530-12537 ◽  
Author(s):  
Federico Mazzoni ◽  
Maurizio Becucci ◽  
Jan Řezáč ◽  
Dana Nachtigallová ◽  
François Michels ◽  
...  
Keyword(s):  
High Resolution ◽  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Theoretical Study ◽  
Threshold Ionization ◽  
Two Photon

We present a concerted experimental and theoretical study of the anisole⋯Arn complexes with n = 1–3.

Enhancing the Am3+/Cm3+ separation ability by weakening the binding affinity of N donor atoms: a comparative theoretical study of N, O combined extractants

2021 ◽  
Vol 50 (10) ◽  
pp. 3559-3567
Author(s):  
Pin-Wen Huang ◽  
Cong-Zhi Wang ◽  
Qun-Yan Wu ◽  
Jian-Hui Lan ◽  
Zhi-Fang Chai ◽  
...  
Keyword(s):  
Binding Affinity ◽  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Theoretical Study

Quantum chemical calculations reveal that weakening the affinity of N donor atoms may help to enhance the ligand's Am3+/Cm3+ separation ability.

scholarly journals Experimental and Computational Study on the Debenzylation of (2,4-dimethoxybenzyl)-protected 1,3-diazaoxindoles

2017 ◽  
Vol 61 (4) ◽  
pp. 264
Author(s):  
Eszter Kókai ◽  
Benjámin Kováts ◽  
Balázs Komjáti ◽  
Balázs Volk ◽  
József Nagy
Keyword(s):  
Reaction Mechanism ◽  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Computational Study ◽  
Protecting Group ◽  
Electronic Effects ◽  
Triflic Acid ◽  
Drug Candidates ◽  
Insight Into

The introduction and removal of the 2,4-dimethoxybenzyl (DMB) moiety was studied in order to use it as a protecting group in the synthesis of diverse drug candidates containing the 1,3-diazaoxindole scaffold. The debenzylation of C(5)-unsubstituted and C(5)-isopropylidene-substituted 1,3-diazaoxindoles was investigated under various conditions. The DMB group could only be removed from the latter derivative using triflic acid. This observation can most likely be explained with electronic effects. In order to get a deeper insight into the reaction mechanism, quantum chemical calculations have been performed.

A theoretical study on the size-dependence of ground-state proton transfer in phenol–ammonia clusters

2018 ◽  
Vol 20 (5) ◽  
pp. 3265-3276 ◽  
Author(s):  
Toshihiko Shimizu ◽  
Kenro Hashimoto ◽  
Masahiko Hada ◽  
Mitsuhiko Miyazaki ◽  
Masaaki Fujii
Keyword(s):  
Proton Transfer ◽  
Quantum Chemical Calculations ◽  
Ground State ◽  
Quantum Chemical ◽  
Size Dependence ◽  
Spectroscopic Analysis ◽  
Theoretical Study ◽  
Critical Size ◽  
Ir Spectroscopic ◽  
Ammonia Clusters

Quantum chemical calculations indicate that the critical size of GSPT is n = 9, supporting the IR spectroscopic analysis.

An experimental and theoretical study of core–valence double ionisation of acetaldehyde (ethanal)

2016 ◽  
Vol 18 (4) ◽  
pp. 2535-2547 ◽  
Author(s):  
S. Zagorodskikh ◽  
M. Vapa ◽  
O. Vahtras ◽  
V. Zhaunerchyk ◽  
M. Mucke ◽  
...  
Keyword(s):  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Theoretical Study ◽  
Spectroscopy Technique ◽  
Transition Energies ◽  
Double Ionisation ◽  
Coincidence Spectroscopy

Core–valence double ionisation spectra of acetaldehyde (ethanal) are presented at photon energies above the carbon and oxygen 1s ionisation edges, measured by a versatile multi-electron coincidence spectroscopy technique and analyzed by means of quantum chemical calculations of transition energies.

scholarly journals Theoretical study on aromatic and open-shell characteristics of carbon nanobelts composed of indeno[1,2-b]fluorene units: dependence on the number of units and charge states

RSC Advances ◽  
2020 ◽  
Vol 10 (43) ◽  
pp. 25736-25745
Author(s):  
Ryohei Kishi ◽  
Masaki Yamane ◽  
Ryosuke Sugiura ◽  
Wataru Yoshida ◽  
Yosuke Shimizu ◽  
...  
Keyword(s):  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Theoretical Study ◽  
Open Shell ◽  
Charge States

Dependence of aromatic and open-shell characteristics on the number of units and charged states was theoretically investigated for carbon nanobelts composed of indeno[1,2-b]fluorene units by using quantum chemical calculations.

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