Laser photolysis studies of ω-bond dissociation in aromatic carbonyls of five-membered rings induced by triplet sensitization

2018 ◽  
Vol 365 ◽  
pp. 39-44
Author(s):  
Shota Fujino ◽  
Minoru Yamaji ◽  
Bronislaw Marciniak
Keyword(s):  
Laser Photolysis ◽  
Bond Dissociation

Time-resolved EPR and laser photolysis investigations of photoinduced ω-bond dissociation in an aromatic carbonyl compound having triplet π,π* character

2006 ◽  
Vol 417 (1-3) ◽  
pp. 211-216 ◽  
Author(s):  
Minoru Yamaji ◽  
Susumu Inomata ◽  
Satoru Nakajima ◽  
Kimio Akiyama ◽  
Shozo Tero-Kubota ◽  
...  
Keyword(s):  
Carbonyl Compound ◽  
Laser Photolysis ◽  
Time Resolved ◽  
Bond Dissociation

Laser photolysis studies of ω-bond dissociation in aromatic carbonyls with a C–C triple bond stimulated by triplet sensitization

2017 ◽  
Vol 19 (26) ◽  
pp. 17028-17035 ◽  
Author(s):  
Minoru Yamaji ◽  
Ami Horimoto ◽  
Bronislaw Marciniak
Keyword(s):  
Carbonyl Compounds ◽  
Phenyl Ring ◽  
Triple Bond ◽  
Laser Photolysis ◽  
Phenyl Sulfide ◽  
Bond Dissociation

We have prepared three types of carbonyl compounds, benzoylethynylmethyl phenyl sulfide (2@SPh), (p-benzoyl)phenylethynylmethyl phenyl sulfide (3@SPh) andp-(benzoylethynyl)benzyl phenyl sulfide (4@SPh) with benzoyl and phenylthiylmethyl groups, which are interconnected with a C–C triple bond and a phenyl ring.

Photoinduced ω-bond dissociation of m-halomethylbenzophenones studied by laser photolysis techniques and DFT calculations. Substituted position effects

2007 ◽  
Vol 9 (25) ◽  
pp. 3268-3275 ◽  
Author(s):  
Minoru Yamaji ◽  
Michiyo Ogasawara ◽  
Kazuhiro Kikuchi ◽  
Satoru Nakajima ◽  
Shozo Tero-Kubota ◽  
...  
Keyword(s):  
Dft Calculations ◽  
Laser Photolysis ◽  
Position Effects ◽  
Bond Dissociation

DFT Benchmark Study of the O--O Bond Dissociation Energy in Peroxides Validated with High-Level Ab-Initio Calculations

2019 ◽  
Author(s):  
Danilo Carmona ◽  
Pablo Jaque ◽  
Esteban Vöhringer-Martinez
Keyword(s):  
Reference Value ◽  
Basis Set ◽  
Basis Sets ◽  
Mean Deviation ◽  
Bond Dissociation ◽  
Dissociation Energies ◽  
The Mean ◽  
Experimental Values ◽  
High Level ◽  
Almost All

<div><div><div><p>Peroxides play a central role in many chemical and biological pro- cesses such as the Fenton reaction. The relevance of these compounds lies in the low stability of the O–O bond which upon dissociation results in radical species able to initiate various chemical or biological processes. In this work, a set of 64 DFT functional-basis set combinations has been validated in terms of their capability to describe bond dissociation energies (BDE) for the O–O bond in a database of 14 ROOH peroxides for which experimental values ofBDE are available. Moreover, the electronic contributions to the BDE were obtained for four of the peroxides and the anion H2O2− at the CBS limit at CCSD(T) level with Dunning’s basis sets up to triple–ζ quality provid- ing a reference value for the hydrogen peroxide anion as a model. Almost all the functionals considered here yielded mean absolute deviations around 5.0 kcal mol−1. The smallest values were observed for the ωB97 family and the Minnesota M11 functional with a marked basis set dependence. Despite the mean deviation, order relations among BDE experimental values of peroxides were also considered. The ωB97 family was able to reproduce the relations correctly whereas other functionals presented a marked dependence on the chemical nature of the R group. Interestingly, M11 functional did not show a very good agreement with the established order despite its good performance in the mean error. The obtained results support the use of similar validation strategies for proper prediction of BDE or other molecular properties by DF Tmethods in subsequent related studies.</p></div></div></div>

Sign in / Sign up

Export Citation Format

Share Document