scholarly journals Synthesis of 3-alkoxypropan-1,2-diols from glycidol: experimental and theoretical studies for the optimization of the synthesis of glycerol derived solvents

2017 ◽  
Vol 19 (17) ◽  
pp. 4176-4185 ◽  
Author(s):  
A. Leal-Duaso ◽  
M. Caballero ◽  
A. Urriolabeitia ◽  
J. A. Mayoral ◽  
J. I. García ◽  
...  
Keyword(s):  
Green Synthesis ◽  
Theoretical Studies ◽  
Computational Studies ◽  
Experimental And Theoretical Studies

Optimized green synthesis of glyceryl monoethers from alcohols and glycidol through experimental and computational studies.

scholarly journals Experimental and theoretical studies on thymine photodimerization mediated by oxidatively generated DNA lesions and epigenetic intermediates

2020 ◽  
Vol 22 (44) ◽  
pp. 25661-25668
Author(s):  
Mauricio Lineros-Rosa ◽  
Antonio Francés-Monerris ◽  
Antonio Monari ◽  
Miguel Angel Miranda ◽  
Virginie Lhiaubet-Vallet
Keyword(s):  
Dna Lesions ◽  
Theoretical Studies ◽  
Computational Studies ◽  
Thymine Dimers ◽  
Different Types ◽  
Experimental And Theoretical Studies

Combined spectroscopic and computational studies reveal that, in spite of their structural similarities, 5-formyluracil and 5-formylcytosine photosensitize cyclobutane thymine dimers through two different types of mechanisms.

METHODS OF MODELING AND CALCULATION OF REINFORCED CONCRETE STRUCTURES OF OPERATED GTS, REINFORCED WITH PRESTRESSED BASALT COMPOSITE REINFORCEMENT

2021 ◽  
pp. 59-67
Author(s):  
E. N. BELLENDIR ◽  
◽  
O. D. RUBIN ◽  
S. E. LISICHKIN ◽  
I. V. BAKLYKOV
Keyword(s):  
Reinforced Concrete ◽  
Concrete Structures ◽  
Hydraulic Structures ◽  
Reinforced Concrete Structures ◽  
Theoretical Studies ◽  
Computational Studies ◽  
Ansys Software ◽  
Nite Element ◽  
Experimental And Theoretical Studies ◽  
Composite Reinforcement

The development of a methodology for numerical modeling and calculation of reinforced concrete structures of operated hydraulic structures, reinforced with prestressed basalt composite reinforcement, including on the basis of experimental research data carried out in the branch of JSC“Institute Hydroproject”-“NIIES” is presented. Computational studies were carried out on the basis of spatial fi nite element models in the framework of the ANSYS software package. Developing the models, the results of experimental and theoretical studies of hydrotechnical reinforced concrete structures were used in which prestressed basalt composite reinforcement is placed both in the tensioned and compressed zones of the structures.

scholarly journals Teaching an old carbocation new tricks: Intermolecular C–H insertion reactions of vinyl cations

Science ◽  
2018 ◽  
Vol 361 (6400) ◽  
pp. 381-387 ◽  
Author(s):  
Stasik Popov ◽  
Brian Shao ◽  
Alex L. Bagdasarian ◽  
Tyler R. Benton ◽  
Luyi Zou ◽  
...  
Keyword(s):  
Theoretical Studies ◽  
Computational Studies ◽  
Mechanistic Studies ◽  
Insertion Reactions ◽  
Bond Forming ◽  
The Past ◽  
Carbon Carbon Bond ◽  
Transition Structures ◽  
The Subject ◽  
Experimental And Theoretical Studies

Vinyl carbocations have been the subject of extensive experimental and theoretical studies over the past five decades. Despite this long history in chemistry, the utility of vinyl cations in chemical synthesis has been limited, with most reactivity studies focusing on solvolysis reactions or intramolecular processes. Here we report synthetic and mechanistic studies of vinyl cations generated through silylium–weakly coordinating anion catalysis. We find that these reactive intermediates undergo mild intermolecular carbon-carbon bond–forming reactions, including carbon-hydrogen (C–H) insertion into unactivated sp3 C–H bonds and reductive Friedel-Crafts reactions with arenes. Moreover, we conducted computational studies of these alkane C–H functionalization reactions and discovered that they proceed through nonclassical, ambimodal transition structures. This reaction manifold provides a framework for the catalytic functionalization of hydrocarbons using simple ketone derivatives.

scholarly journals Green Synthesis, Experimental and Theoretical Studies to Discover Novel Binders of Exosomal Tetraspanin CD81 Protein

ACS Omega ◽  
2020 ◽  
Vol 5 (29) ◽  
pp. 17973-17982 ◽  
Author(s):  
Krishnan Anand ◽  
Faez I. Khan ◽  
Thishana Singh ◽  
Palani Elumalai ◽  
Chandrasekaran Balakumar ◽  
...  
Keyword(s):  
Green Synthesis ◽  
Theoretical Studies ◽  
Experimental And Theoretical Studies

The Stabilizing Effect of Pre-Equilibria: A Trifluoromethyl Complex as CF2 Reservoir in Catalytic Olefin Difluorocarbenation

2020 ◽  
Author(s):  
Thomas Louis-Goff ◽  
Huu Vinh Trinh ◽  
Eileen Chen ◽  
Arnold L. Rheingold ◽  
Christian Ehm ◽  
...  
Keyword(s):  
High Selectivity ◽  
Side Reactions ◽  
Theoretical Studies ◽  
Attractive Feature ◽  
Catalyst Recovery ◽  
Wide Range ◽  
Stabilizing Effect ◽  
Experimental And Theoretical Studies

A new, efficient, catalytic difluorocarbenation of olefins to give 1,1-difluorocyclopropanes is presented. The catalyst, an organobismuth complex, uses TMSCF<sub>3</sub> as a stoichiometric difluorocarbene source. We demonstrate both the viability and robustness of this reaction over a wide range of alkenes and alkynes, including electron-poor alkenes, to generate the corresponding 1,1-difluorocyclopropanes and 1,1-difluorocyclopropenes. Ease of catalyst recovery from the reaction mixture is another attractive feature of this method. In depth experimental and theoretical studies showed that the key difluorocarbene-generating step proceeds through a bismuth non-redox synchronous mechanism generating a highly reactive free CF<sub>2</sub> in an endergonic pre-equilibrium. It is the reversibility when generating the difluorocarbene that accounts for the high selectivity, while minimizing CF<sub>2</sub>-recombination side-reactions.

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