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Questions related from Özgür Alver
See the specific fragments of two molecules (They are the optimized structures). I started a with very innocent question, may I see the effect of hydrogen bondings on IR spectra (at a theoretical...
05 March 2019 4,183 0 View
Suppose you have, NH2......N in a molecule and they are neighbour from one bond. And an proton exchange is happening as following -NH2........N -N=H......NH The exchange is slow on the NMR time...
21 June 2016 8,060 7 View
My question: I have a molecule which has 2 tautomeric forms T1 and T2. It is known that in solution 2 of the forms are available with certain amounts. In single crsytal experiment it was seen that...
17 June 2016 5,435 2 View
Why B3LYP better is than M06-2X for HOMO-LUMO energy gap calculations? Any references ?
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You see MOs for a molecular system. Which is HOMO and which is LUMO orbital, since we have an half filled MO there? What do you think? 104 to 105 ? or ?
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In many works, Si/Al ratio was determined using 29Si MAS NMR spectrum. My question is, what are the important experimental NMR parameters to get a healty result? Randomly selected parameters...
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