Calculation of the lowest unoccupied molecular orbital (LUMO) and the highest occupied molecular orbital (HOMO).
The LUMO indicates the properties of the molecule as a Lewis acid (electron acceptor) and the HOMO indicates the properties
as a Lewis base (electron donor).
The calculation predict that the H24 atom, a hydroxyl hydrogen can accept an electron from an electron donor like water.
The O14 is designated as the Lewisd base.
The HOMO and the LUMO seem not to predict the polymerisation reaction between monosaccharides, to form more complex carbihydrates.
The HOMO and the LUMO only provide information on the initial phase of the reaction. Many reactions involve many steps involving
one or several intermediate molecular species. For these reaction we can calculate the HOMO and the LUMO of these
intermediate species.
In this case a closer look at the enzymatic reaction mechanism may be needed to elucidate the polymerisation reaction.
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