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DFT Study of Bifunctional Aliphatic PNP Pincer Catalysts For Hydrogenation - Mechanisms, Scope and Limitation

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or offline for invited to come here is all mine clearance it'll come to show some of our reasons pros programming Meyer legionary me already as a
quantum chemist on asserts irritation in not wearing zinc TD Goa India left who what where US SC radiation can pool for can
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short introduction to the hydrogen in reaction and the tourist theory and that our common interests the 100 reactions and the short of it for doing computation where help
always faced a problem for the mess that for the skull from an annotation and I will show some examples therefore for that attack experiment on the series to see that agreement to show was computation and boom as a hydrogen is is a where all the
chemistry you receive this polis cement here was that already 1 more that 100 years ago but our for the hydrogen is reaction and some sort of years later was that wide application was research so close that really new car or in the cantonese holler always is that I had shortchanged cabinets and the wire harsh conditions select he was aware mole you and today more than a hundred years
later than we can use Upload unknown as a way of how to understand this reaction because an undirected conditions and as the 19
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need to do the whole Mogens hydrogen nation on module had vision compared to hydrogen so 1 that can work on a wire a mild
conditions the highest selectivity is up attendance because some of the finest molecule and the general can be were easily y you better understood that than the hydrogen is 1 for the hydrogen nation had together is no pride on toward persona 1 of for the selective hydrogen nation we
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pioneer work by John Miller so far the call the jump problem the year introduce let conic chemistry that computation method into chemistry I belong to show that's the slip pool of stress gen appliances of general chemistry can use it and the experiment the theory can look the and the can not realm of pure experiment 2 sensors 15 years
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0 so more than 0 or equal to 0 and from this 1 as of the chemist not interesting they're better DD minus there was some most slows the state for the reaction as our model of my
son the goes in the where a server long for more than 40 years right noise goes in 1 0 miles goes in 19 and a functional give 15 as that you go given a fine hybrid functional so pure functionals there's a best assess the somber solvation models dispersion corrections well the yourself or composed of from a friend in East from Knox Prize to the 4 core of was wrong on the many others well involving
computation where where held to test our Mr. so 1 experimental work is well non of the room temperature that can't just change the pressure heightened pressure to shift the reaction from an income test on the the 1 you go see the color changes as a means the reactions for energy will you where's the mark not where bait you know there were a coward although the peace reputable 91 in best the show that there is no more a high the free energy of a workload to 0 this means a canadian you can change it applies a change of the pressure what the victories snorting gas-fed as a solution you were using current solvation model user Paris' where height the regular involved what kind of whom room-temperature job ads that where in the thorny but unknown equally there's a methyl there's long by single the correct the sponsor Mulgrew was excellent visible iron complexes and again for a was singing along as a wet Delay Experiment look spotting reaction a high-temperature looked at the Hebrew equilibrium from 82 plenty off the reaction that goes back up again this means up 100 degrees there up the canadian 82 panties now the computation from the cafe calculation you miss the this is my job My nor this news endergonic is a support ones like acc promotes a cave in gas phase and gain including the solvation restaurant the red while you assume that bear is higher than only meaning we offered this include the dispersion correction because the Shorja substantive arrested in true dealers dispersion running so problems some could is here you are in transit tool to some correction to have a new method of for the
summation model or the dispersion model where again interest level I don't Racine among men is because of normal at were run to use achievement of them the however might tell you it's the EC supramundane convincing agreed this the 2 minus phrase in sub P. that gets the calculation of course where and other than this there's public the CCD to use a wire
where hide according misleading on chemistry is is fats when otherwise worser alcohol J. receives experiment along the gas-fed fed calculation arts uphold would run in new research you size of pol remind more might over 100 that killed 2 as
for water of the name that experiment starting though it's obvious at this array for energies of sleep on history you receive the best the while others from the cast their calculations include solvation on the portions are wrong there were as a computational Stock on the campus and computation if all chemistry where have the problem to include the salvation and to include despotic wish a lot to point somewhere in popular for chemistry come back for small
molecules Rec can't do the test the K. duration now this took on this limit expand the work of this a computation for guests for the cancer among problem where can use the experimental can be long now because if the molecule you have given property is what is more the easier to blue red is the expand walk by the computation can consistently to gave us some results the naked affairs full of free and flood enthalpy as a reasonable price and what part of of free energy in solution is totally wrong moment being all the help right Mr. for doing computation areas for test this
small at USC that experiment along the computation 1 forecast filled results is a where where you for that 1 for this announcing winning the can creation fault for the reaction not despite such these agreements agreement I want
to show some results about what computers can do so for the half by functional Kabbalist and more in Austin than you can use what you can consult a step the once they got the or state 1 direction another myself by in most in most in all 3 and can isn't this You can be destabilize along with the heightened on the side as up all the way on a slow bifacial use and can is about my simple as that for this idea for the walk right how or why it can and here there were had a multi-word suspicious student that looks in lab book the left this the
starting materials he wanted to this 1 operating what's got now other poor through mix you have the long long since people wide and asked us for he asked 1st for computation and the Refco bonds is rich here this that reaction that 1 2 1 4 1 2 1 faultlessly for it the additional work if the results let it from other hide here where c that hydrogen itself that as keep on the race's barrier to a plus or a ballroom wiser at the back reaction with sucking comma decimal 8 and for those of compared to the here's 17 point as but certain point 7 Sisley canadian that's competitive now as news follows of formation was that as a comment too great ferret and assist was somewhat in the fair this from a conduit Asia as they are OK what you have bowl artists of the 1st you must a reaction not other where a higher temperature the course it can even comedy direction and then this equilibrium the new the were shouldering the love we are ready all night thus in the water and is this all calculated the yield once this it couldn't condition West is a more direct at 100 and from a here the horror problems and lower selectivity is a problem of training pattern temperature the often what 1 had it where he got so just the reaction knew the only file minutes was found this to date that you the circadian and it gave us that font it tonight person now as news for here after changes recommendation this was it wanted on the court x but just that show differences that because you know how do by a few new groups here as a key the by answer a T but in the same region Xia the hydrogen isn't area use the bearers high the 21 is a wanted now as good often the calculation resting OK the the kept only gives us 1 more chance to get this 1 because of various somewhere high of I could kill promote difference and there's a kind that chicken there's some of them were affair rent this multifaceted penitently is a like telling spoke to work on the reaction what you even do you remember changes selectivity because the reckoning control that Connecticut and the somewhat the number companies as is always the kind your problem is a local phenomenon if can good reaction is not a fairer thus hemodynamic non-committed kind that she doesn't walk the heavens as reaction transfer hydrogenation rested jet the free energy of the apology patterns and what 1 positive the cultures there'll 1 take all for the reaction 15 years can run your reaction but 1st increase of solvent by the interests of reactants is a is either purple or you put put them what the problem nor appeal counting either pro as solve solvents for that day again she felt the canadian from here to here and you can although it's it's it's cyclohexanol for the reaction it was his law was is a group you can blow your reaction on the shtick humid conditions boom not new the excess for the Barkhor here and what's over the minus
state because we have won both the hydrogen directory ways Solomonic or hydrogen because a handy moniker hydrous mostly the job and then we want to hell alcohol is hide resource this music with the hydrogen are called of pool of the height in the hydrogen and says that the hydrogen is this a fall is on long as a either purple or use of area for that the hydrogen emission is all the higher than bearer forces hydrogen injection there's a playoffs when straight from point a as a 15 sexes kings on this this condition the captain a stable the cat is stable azimuthal Califonia reaction or the water mild conditions if this unstable you need a high pressure to shoes reckon back from here to here and so scarce afterward the 100 riveted mice that this is what you want to ball pools make your red fast all you need to rise of temperature while the regular cepstral Boston OK and you Austria by comparison the I
singing I on was sitting in the innocent it's is those the similar but quite aware different in that region energies here for that the blue ones of IOWME you see I on the somewhere a high for that the hydrogen is aware high and other the catalyst is a word unstable for hosting in the hadronic a civil and firm cat is aware stable if means you want change of from the water extends seracini iron complexes what you had to do you have to to do something to keep fraction Shia are stable was what means fall keep users stable I comes you need the higher pressure because that below the Hellman across hydrogen where can we would use high-pressure users can you knew that pressure tube now you knew fragile necrosis to write a reaction but there's isomerization was iron complexes there go I mean complex on the conquerors as the reaction gold rose the lecture to go here and a Y where the hell was is put back as low as a comparison with the higher the hydrogen Asian to find answered keep along and then transfer from the hydrogen to goes the product here Rivest this apparent His mother where high sysop there the hadron barrier the highest the captain is the stability and multiple roles blows hydrogen this new and this this condition the cat is unstable so what they had to use higher precious ya know you to shift direction come back to here and the for the next the hydrogen interaction where other help compared to the rest of the reaction hope to some press this reaction off the calculation of the force that you had mission the hydrogen for this side reaction there are holes where high hires there's this 1 this means controlling your reaction temperature it control your rich only in Sicily can you never did such for hydrogen product business contour reaction you will avoid the formation of a side product because my election the hydrogen hydrogen Asian and the reaction you receive barrier this up explain why the people want help quantitative I remove 600-person Vanadinite them for chemistry is a quantity results when I did that person my for example is of all the hydrogen all these this aware Our wearable the miscible origin chemistry transfer with the phones' put your product that is the hydrogen the pattern of 4 states that any alcohol of the park and yes that the have who are the height of there had been key pool are costs always this reaction I compare the ions in the all is a radio I have to see this reaction right no only bound before mine can losses abound nothing was back on the right no that's with I Rusin Newman is a have been found this this is the 1
were small but I reassure you that content this year I am the chip much cheaper tyrosine each but also on the radio but I I can't do as the Rossini receive for this I I if the sum of the direction the categories that bear the highest the pair Ecole beetle II went through senior now this you can change your summer student and you can tune the medal and to help the same revise the IOWME up better there also known you reading for other high the hydrogen rich in this paper full or the hard hydrogen mission there is the ion is fate 14 15 soul and doesn't worry expensive mementos itself also you this but as early as as good as was seen by the much better than the awesome you and to the read you may mean minutes idealism lost upon the mental presently in reverse my name is the so the 1 the because of paper on the 2nd 1 you can use more so chips the metal and the so that chips metal to do the same reaction as the where since they were in there are possible and you read it after the calculation behind the medium behind the awesome you since result has been produced a reproduced in our lab the
conclusion computation modern what the whole come because they are are possible but a foot going reasonable computation when the the benchmark when the the where that cured expand their to check if missile the walk in the ugly in all the cases the maze basinal walk now I specially include the which they include dispersion is passing the walk the as the theoretician young cancer that as a hand job that needed to understand not only a theory you models scoreboard indentation well the needed to experiment now the recommendation the and they lead to commit all the pros the mile short already from the Spanish club you better as a possible the K it's pennatus of the about it out about problems experimental cannot got its this data easily the change of front-end red temperature to drum solvent performance out of computers and you can get it even is it possible to predict the recommendation changes solvents I'd commercial here junior reduction pressure yeah and you can become a lot of scenes from the computation to show the people what you have to do up to predict to pro pro why the predicted results for Newell on mobile and expand the walk on the as
we as as I'm as the original can select I knew that a single line colleagues throughout doing that experiment look at the problem of the balances of direct here the product the this we start where where known in in the ward of a hydrogen against J. though company you uproar Grubin the 400 injection a set of sup beta optical from Italy she's our Singel point thing positive 1 of by functional groupings the complexes this my kids student sugar Grangeville uses some of the to do the most awoke so the of the earth and your words much software can anticipate ch
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Formal Metadata

Title DFT Study of Bifunctional Aliphatic PNP Pincer Catalysts For Hydrogenation - Mechanisms, Scope and Limitation
Title of Series Leibniz MMS Days 2019
Author Jiao, Haijun
License CC Attribution 3.0 Germany:
You are free to use, adapt and copy, distribute and transmit the work or content in adapted or unchanged form for any legal purpose as long as the work is attributed to the author in the manner specified by the author or licensor.
DOI 10.5446/40495
Publisher Weierstraß-Institut für Angewandte Analysis und Stochastik (WIAS), Leibniz-Institut für Atmosphärenphysik (IAP)
Release Date 2019
Language English

Content Metadata

Subject Area Mathematics
Abstract This short talk presents the computational understanding into the mechanistic aspects of hydrogenation and dehydrogenation as well as transfer hydrogenation reactions of aldehyde, ketone and ester by means of well-defined PNP pincer complexes. The catalytic activity of different catalysts were systematically computed and compared. On the basis of the available experimental results, the scope, limitation and application of computational methods in catalysis were evaluated.

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