scholarly journals Reply to the ‘Comment on “trans-1,2-Disiloxybenzocyclobutene, an adequate partner for the auto-oxidation: EPR/spin trapping and theoretical studies”’ by H.-G. Korth, P. Mulder and T. Paul, Phys. Chem. Chem. Phys., 2017, 19, C6CP04187F

2017 ◽  
Vol 19 (4) ◽  
pp. 3409-3413
Author(s):  
Yannick Carissan ◽  
Paola Nava ◽  
Béatrice Tuccio ◽  
Laurent Commeiras ◽  
Jean-Luc Parrain
Keyword(s):  
Reaction Mechanism ◽  
Chem Phys ◽  
Spin Trapping ◽  
Theoretical Studies ◽  
Epr Spin Trapping ◽  
Phys Chem Chem Phys

New insights were provided for the understanding of the reaction mechanism of the auto-oxidation of a trans-1,2-disiloxybenzocyclobutene.

Comment on “trans-1,2-Disiloxybenzocyclobutene, an adequate partner for the auto-oxidation: EPR/spin trapping and theoretical studies” by J. Drujon et al., Phys. Chem. Chem. Phys., 2014, 16, 7513

2017 ◽  
Vol 19 (4) ◽  
pp. 3405-3408
Author(s):  
Hans-Gert Korth ◽  
Peter Mulder ◽  
Thomas Paul
Keyword(s):  
Ring Opening ◽  
Transition States ◽  
Chem Phys ◽  
Spin Trapping ◽  
Theoretical Studies ◽  
Epr Spin Trapping ◽  
Phys Chem Chem Phys

The involvement of biradical intermediates/biradicaloid transition states in the benzocyclobutene ring opening step needs to be considered as well.

Comment on “Impact of water on the BrO + HO2 gas-phase reaction: mechanism, kinetics and products” by N. T. Tsona, S. Tang and L. Du, Phys. Chem. Chem. Phys., 2019, 21, 20296

2021 ◽  
Vol 23 (10) ◽  
pp. 6309-6315
Author(s):  
Ronald Chow ◽  
Daniel K. W. Mok ◽  
Edmond P. F. Lee ◽  
John M. Dyke
Keyword(s):  
Reaction Mechanism ◽  
Gas Phase ◽  
Chem Phys ◽  
Phase Reaction ◽  
Gas Phase Reaction ◽  
Computational Work ◽  
Phys Chem Chem Phys

The results of the work of Tsona et al. are at variance with the earlier computational work performed by Chow et al. (PCCP 2016, 18, 30554–30569). Reasons for this are presented.

scholarly journals trans-1,2-Disiloxybenzocyclobutene, an adequate partner for the auto-oxidation: EPR/spin trapping and theoretical studies

2014 ◽  
Vol 16 (16) ◽  
pp. 7513-7520 ◽  
Author(s):  
Jean Drujon ◽  
Raphaël Rahmani ◽  
Virginie Héran ◽  
Romain Blanc ◽  
Yannick Carissan ◽  
...  
Keyword(s):  
Spin Trapping ◽  
Theoretical Studies ◽  
Epr Spin Trapping

`Diet GMKTN55' Offers Accelerated Benchmarking Through a Representative Subset Approach

2018 ◽  
Author(s):  
Tim Gould
Keyword(s):  
Density Functional ◽  
Chem Phys ◽  
Comprehensive Analysis ◽  
Genetic Approach ◽  
Representative Subset ◽  
Phys Chem Chem Phys

The GMTKN55 benchmarking protocol introduced by [Goerigk et al., Phys. Chem. Chem. Phys., 2017, 19, 32184] allows comprehensive analysis and ranking of density functional approximations with diverse chemical behaviours. But this comprehensiveness comes at a cost: GMTKN55's 1500 benchmarking values require energies for around 2500 systems to be calculated, making it a costly exercise. This manuscript introduces three subsets of GMTKN55, consisting of 30, 100 and 150 systems, as `diet' substitutes for the full database. The subsets are chosen via a stochastic genetic approach, and consequently can reproduce key results of the full GMTKN55 database, including ranking of approximations.

Photoredox Reactions of Iodo Iron(III) Complexes Containing Tetradentate Ligands

2001 ◽  
Vol 66 (1) ◽  
pp. 109-118 ◽  
Author(s):  
Jozef Šima ◽  
Dáša Lauková ◽  
Vlasta Brezová
Keyword(s):  
Schiff Bases ◽  
Spin Trapping ◽  
Molar Ratio ◽  
Oh Radicals ◽  
Solvated Electrons ◽  
Open Chain ◽  
Tetradentate Ligands ◽  
Visible Irradiation ◽  
Epr Spin Trapping ◽  
Spin Trapping Technique

Photoredox reactions occurring in irradiated methanolic solutions of trans-[FeIII(R,R'-salen)(CH3OH)I], where R,R'-salen2- are N,N'-ethylenebis(R,R'-salicylideneiminato), tetradentate open-chain N2O2-Schiff bases with R,R' = H, 5-Cl, 5-Br, 3,5-di-Br, 3,5-di-(CH3), 3-OCH3, 5-OCH3, have been investigated and their mechanism proposed. The complexes are redox-stable in the dark. Ultraviolet and/or visible irradiation of methanolic solution of the complexes induces photoreduction of Fe(III) to Fe(II). Depending on the composition of the irradiated solutions, •CH2OH radicals or solvated electrons were identified by the EPR spin trapping technique. The final product of the photooxidation coupled with the photoreduction of Fe(III) is formaldehyde and the molar ratio of Fe(II) and CH2O is close to 2 : 1. The efficiency of the photoredox process is strongly wavelength-dependent and influenced by the peripheral groups R,R' of the tetradentate ligands.

scholarly journals Correction: Space charge limited release of charged inverse micelles in non-polar liquids

2021 ◽  
Author(s):  
Manoj Prasad ◽  
Filip Strubbe ◽  
Filip Beunis ◽  
Kristiaan Neyts
Keyword(s):  
Space Charge ◽  
Chem Phys ◽  
Polar Liquids ◽  
Inverse Micelles ◽  
Phys Chem Chem Phys ◽  
Space Charge Limited

Correction for ‘Space charge limited release of charged inverse micelles in non-polar liquids’ by Manoj Prasad et al., Phys. Chem. Chem. Phys., 2016, 18, 19289–19298, DOI: 10.1039/C6CP03544B.

scholarly journals Correction: Observation of ordered arrays of endotaxially grown nanostructures from size-selected Cu-nanoclusters deposited on patterned substrates of Si

2021 ◽  
Author(s):  
Shyamal Mondal ◽  
Debasree Chowdhury ◽  
Pabitra Das ◽  
Biswarup Satpati ◽  
Debabrata Ghose ◽  
...  
Keyword(s):  
Chem Phys ◽  
Patterned Substrates ◽  
Ordered Arrays ◽  
Cu Nanoclusters ◽  
Phys Chem Chem Phys

Correction for ‘Observation of ordered arrays of endotaxially grown nanostructures from size-selected Cu-nanoclusters deposited on patterned substrates of Si’ by Shyamal Mondal et al., Phys. Chem. Chem. Phys., 2021, 23, 6009–6016 DOI: 10.1039/D0CP06089E.

scholarly journals Correction: Histidine protonation controls structural heterogeneity in the cyanobacteriochrome AnPixJg2

2021 ◽  
Author(s):  
Aditya G. Rao ◽  
Christian Wiebeler ◽  
Saumik Sen ◽  
David S. Cerutti ◽  
Igor Schapiro
Keyword(s):  
Structural Heterogeneity ◽  
Chem Phys ◽  
Phys Chem Chem Phys

Correction for ‘Histidine protonation controls structural heterogeneity in the cyanobacteriochrome AnPixJg2’ by Aditya G. Rao et al., Phys. Chem. Chem. Phys., 2021, DOI: 10.1039/d0cp05314g.

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