scholarly journals DFT Study On Reaction Mechanism of Di-tert-butyl Phenol to Di-tert-butyl Hydroxybenzoic Acid

2021 ◽  
Author(s):  
Nengzhi Jin ◽  
Qi-Bin Zhang ◽  
Rong Liu ◽  
Pan-Pan Zhou
Keyword(s):  
Main Product ◽  
Dynamic Equilibrium ◽  
Experimental Studies ◽  
Side Product ◽  
Side Reactions ◽  
Activation Energy Barrier ◽  
Tert Butyl ◽  
Lower Activation ◽  
Butyl Phenol ◽  
Shed Light

Abstract Experimental studies on the Kolbe-Schmitt reaction and its side reactions have made great progresses, however the relative theoretical studies fall behind. In order to study the mechanism of Kolbe-Schmitt reaction with 2,6-di-tert-butylphenol and 2,4-di-tert-butylphenol as reactants, we carried out theoretical calculation studies at M06-2X/Def2-SVP/SMD level of theory using Gaussian 09 D.01 software package. For the reactant 2,6-di-tert-butylphenol, the main product and side product can convert to each other due to the dynamic equilibrium. However for 2,4-di-tert-butylphenol, the main product is thermodynamically favorable due to its lower Gibbs free energy, while the side product is kinetically favorable due to the lower activation energy barrier. We hope the study can shed light on Kolbe-Schmitt reaction.

scholarly journals Moral psychology of sex robots: An experimental study − how pathogen disgust is associated with interhuman sex but not interandroid sex

2020 ◽  
Vol 11 (1) ◽  
pp. 233-249 ◽  
Author(s):  
Mika Koverola ◽  
Marianna Drosinou ◽  
Jussi Palomäki ◽  
Juho Halonen ◽  
Anton Kunnari ◽  
...  
Keyword(s):  
Science Fiction ◽  
Experimental Studies ◽  
Sex Worker ◽  
Interest In Science ◽  
Sex Robots ◽  
Monogamous Relationship ◽  
Attitudes Toward Sex ◽  
First Time ◽  
And Robotics ◽  
Shed Light

AbstractThe idea of sex with robots seems to fascinate the general public, raising both enthusiasm and revulsion. We ran two experimental studies (Ns = 172 and 260) where we compared people’s reactions to variants of stories about a person visiting a bordello. Our results show that paying for the services of a sex robot is condemned less harshly than paying for the services of a human sex worker, especially if the payer is married. We have for the first time experimentally confirmed that people are somewhat unsure about whether using a sex robot while in a committed monogamous relationship should be considered as infidelity. We also shed light on the psychological factors influencing attitudes toward sex robots, including disgust sensitivity and interest in science fiction. Our results indicate that sex with a robot is indeed genuinely considered as sex, and a sex robot is genuinely seen as a robot; thus, we show that standard research methods on sexuality and robotics are also applicable in research on sex robotics.

scholarly journals Synthesis, Redox Properties and Antibacterial Activity of Hindered Phenols Linked to Heterocycles

Molecules ◽  
2020 ◽  
Vol 25 (10) ◽  
pp. 2370 ◽  
Author(s):  
Vladimir N. Koshelev ◽  
Olga V. Primerova ◽  
Stepan V. Vorobyev ◽  
Ludmila V. Ivanova
Keyword(s):  
Staphylococcus Aureus ◽  
Antibacterial Activity ◽  
Platinum Electrode ◽  
Redox Properties ◽  
Good Activity ◽  
Pyrimidine Derivatives ◽  
Tert Butyl ◽  
Oxidation Potentials ◽  
Butyl Phenol ◽  
Hindered Phenols

A series of benzotriazole, cyclic amides and pyrimidine derivatives, containing 2,6-di-tert-butyl-phenol fragments, were synthesized. The redox properties of obtained compounds were studied using the cyclic voltammetry on a platinum electrode in acetonitrile. The oxidation potentials of all substances were comparable to those of BHT. The obtained compounds were tested for their antibacterial activity, and N-(2-(3,5-di-tert-butyl-4-hydroxyphenyl)-2-oxoethyl)isatin (32 μg/mL) exerted good activity against Staphylococcus aureus.

Déplacements homolytiques intramoléculaires. 2. Décomposition du perpentène-4 oate de tert-butyle dans les éthers

1984 ◽  
Vol 62 (11) ◽  
pp. 2385-2390 ◽  
Author(s):  
A. Kharrat ◽  
C. Gardrat ◽  
B. Maillard
Keyword(s):  
Double Bond ◽  
Main Product ◽  
Similar Reaction ◽  
Tert Butyl ◽  
Lower Temperature ◽  
Induced Decomposition

The thermolysis of tert-butyl perpent-4-enoate 1 in THF led to several compounds; the main product, 5-(2-tetrahydrofuryl)-4-pentanolide (yield 42%) comes from an induced decomposition of the perester occurring with the addition of 2-tetrahydrofuryl radical to the double bond. A similar reaction was performed at a lower temperature, using butyl perdicarbonate as initiator, but did not define the mechanism (concerted or two-step). The thermolysis of 1 in ethers (THP, oxepane, 1,4-dioxane, dipropyl ether) appears to be a useful synthetic tool: several new γ-lactones have been obtained in this way.

scholarly journals CARBOHYDRATE COUSINIA ANGRENI JUS (ASTERACEAE), ESTABLISHING THE STRUCTURE OF THEIR GLU-COFRUCTANS

2020 ◽  
pp. 41-47
Author(s):  
Kenesh Turdumambetovich Turdumambetov ◽  
Zulayka Sulaimanovna Azhibaeva ◽  
Dzhanymbyu Jorupbekova ◽  
Raisa Andreyevna Goncharova ◽  
Elnura Esenbaevna Ernazarova
Keyword(s):  
Chemical Composition ◽  
Main Product ◽  
Experimental Studies ◽  
13C Nmr Spectroscopy ◽  
Water Soluble ◽  
Special Role ◽  
Plant Materials ◽  
Carbohydrate Complex ◽  
Living Organisms ◽  
Layer Chromatography

Currently, a lot of attention is paid to a number of researchers oligo – and polysaccharides. This is due to their high content in plant materials and the fulfillment of a special role in the development of living organisms, which is of great importance in the production of fructose, sucrose and inulin. Kyrgyzstan has huge reserves of still little-studied, environmentally friendly medicinal and other plant species. The article deals with the study of the chemical composition of the carbohydrate complex in plants of the genus Cousinia angreni Jus. Experimental studies have been carried out to isolate and establish structures of water-soluble polysaccharides and alcohol-soluble oligosaccharides. Glucofructan was isolated from the roots of Cousinia angreni Jus, the structure of individual fractions was studied by methylation, periodic oxidation, paper chromatography, thin-layer chromatography and GLC, IR and 13C-NMR spectroscopy. When compared with witnesses, 2,3,4,6-tetra-O-Me-D-glucose, 1,3,4,6-tetra-O-Me-D-fructose, 3,4,6-tri-O-Me-D-fructose (main product) and trace amounts of 1,3,4-tri-O-Me-D-fructose. The presence of the main product 3,4,6-tri-O-Me-D-fructose indicates the predominance of β-(2→1) bonds. Thus, it was found that glucofructans of the Angren cousin (C. angreni Jus) consist of fructofuranose residues linked by β-(2→1) inulin type bonds.

scholarly journals Runtime Analysis of Restricted Tournament Selection for Bimodal Optimisation

2021 ◽  
pp. 1-26
Author(s):  
Edgar Covantes Osuna ◽  
Dirk Sudholt
Keyword(s):  
Distance Measure ◽  
Experimental Studies ◽  
Window Size ◽  
Population Diversity ◽  
Single Individual ◽  
Niching Methods ◽  
Size Population ◽  
Tournament Selection ◽  
Theoretical Results ◽  
Shed Light

Abstract Niching methods have been developed to maintain the population diversity, to investigate many peaks in parallel and to reduce the effect of genetic drift. We present the first rigorous runtime analyses of restricted tournament selection (RTS), embedded in a (μ+1) EA, and analyse its effectiveness at finding both optima of the bimodal function TwoMax. In RTS, an offspring competes against the closest individual, with respect to some distance measure, amongst w (window size) population members (chosen uniformly at random with replacement), to encourage competition within the same niche. We prove that RTS finds both optima on TwoMax efficiently if the window size w is large enough. However, if w is too small, RTS fails to find both optima even in exponential time, with high probability. We further consider a variant of RTS selecting individuals for the tournament without replacement. It yields a more diverse tournament and is more effective at preventing one niche from taking over the other. However, this comes at the expense of a slower progress towards optima when a niche collapses to a single individual. Our theoretical results are accompanied by experimental studies that shed light on parameters not covered by the theoretical results and support a conjectured lower runtime bound.

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