Journal ArticleDOI
Theoretical study of phenol and hydroxyl radical reaction mechanism in aqueous medium by the DFT/B3LYP/6-31+G(d,p)/CPCM model
JayathilakaPavithra Bhakthi,PathirajaGayani Chathurika,BandaraAthula,SubasingheNalaka Deepal,NanayakkaraNadeeshani +4 more
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In this paper, four possible reaction pathways of phenol and hydroxyl radical reaction were investigated theoretically by density functional theory (DFT) B3LYP with the 6-31+G(d,p) calculations under th...Abstract:
Four different possible reaction pathways of phenol and hydroxyl radical reaction were investigated theoretically by density functional theory (DFT) B3LYP with the 6-31+G(d,p) calculations under th...read more
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Peroxidase Activity of Human Hemoproteins: Keeping the Fire under Control.
TL;DR: This review summarizes the knowledge about the properties, activities, regulations and biological effects of true and pseudo-peroxidases in order to better understand the mechanisms underlying beneficial and adverse effects of this class of enzymes.
Journal ArticleDOI
Selective etching of C-N bonds for preparation of porous carbon with ultrahigh specific surface area and superior capacitive performance
Pei Han,Mengsi Cheng,Donghai Luo,Wei Cui,Huichao Liu,Jianguo Du,Mingliang Wang,Yiping Zhao,Li Chen,Caizhen Zhu,Jian Xu +10 more
TL;DR: In this paper, a hierarchical porous carbon with an ultrahigh specific surface area of 3965m2/g has been prepared, and the total pore volume is as high as 4.02 cm3/g.
Journal ArticleDOI
Reactions of hydroxyl radicals with benzoic acid and benzoate
TL;DR: In this paper, a density functional theory was used to study the mechanism and kinetics of benzoic acid with hydroxyl radicals in both gas and aqueous phases.
Journal ArticleDOI
Mechanism and Site Selectivity in Visible-Light Photocatalyzed C-H Functionalization: Insights from DFT Calculations.
Taye B. Demissie,Jørn H. Hansen +1 more
TL;DR: A density functional theory (DFT) study of mechanistic details in the C-H functionalization of bioactive heterocycles exemplified by the methylation of the antifungal agent voriconazole is presented.
Journal ArticleDOI
Selective hydrogenation of cinnamaldehyde catalyzed by Co-doped Pt clusters: a density functional theoretical study
TL;DR: Using Pt6 clusters as model catalysts, by means of the B3LYP functional in DFT at the 6-31+G(d) level (the LanL2DZ extra basis set was used for Pt atoms) as discussed by the authors, the microreaction mechanism of the selective hydrogenation of cinnamaldehyde catalyzed by pure Pt clusters and co-doped Pt clusters was investigated.
References
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Disease control priorities in developing countries.
Dean T. Jamison,Joel G. Breman,Anthony R. Measham,George Alleyne,Mariam Claeson,David B. Evans,Prabhat Jha,Anne Mills,Philip Musgrove +8 more
TL;DR: This first edition provides information on disease control interventions for the most common diseases and injuries in developing countries to help them define essential health service packages and offers preventive and case management guidelines critical to improving the quality of care.
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Technologies for the removal of phenol from fluid streams: a short review of recent developments.
TL;DR: The available technologies for the abatement of phenol from water and gaseous streams are briefly reviewed, and the recent advancements summarized.
Book
Computational Chemistry: A Practical Guide for Applying Techniques to Real World Problems
TL;DR: The Computational Chemist's View of the Periodic Table shows the importance of Symmetry in Efficient Use of Computer Resources and how to Conduct a Computational Research Project.
Journal ArticleDOI
Anodic oxidation of phenol for waste water treatment
Ch. Comninellis,Cesar Pulgarin +1 more
TL;DR: In this article, the electrochemical oxidation of phenol for waste water treatment was studied at a platinum anode, and the reaction occurs by two parallel pathways; chemical oxidation with electrogenerated hydroxyl radicals and direct combustion of adsorbed phenol or/and its aromatic intermediates to CO2.
Journal ArticleDOI
Photocatalytic degradation of 4-nitrophenol in aqueous TiO2 suspensions: Theoretical prediction of the intermediates
TL;DR: In this paper, the effects of the catalyst loading, the initial concentration of 4-nitrophenol, H2O2 and the added Cu2+ ions on the degradation rate have been examined.