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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...
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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...
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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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