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.

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.

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.

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...

Theoretical study on the regioselective photoisomerization of asymmetric N,C-chelate organoboron compounds

2019 ◽  
Vol 21 (16) ◽  
pp. 8376-8383 ◽  
Author(s):  
Fang-Ping Li ◽  
Hong-Yang Zhu ◽  
Quan-Song Li ◽  
Ze-Sheng Li
Keyword(s):  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Theoretical Study ◽  
Organoboron Compounds

Steric and electronic factors are responsible for the regioselective photoisomerization of B(ppy)MesPh based on detailed mechanisms obtained by quantum chemical calculations.

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