Choose the Surfaces option, and then, on its right, choose delete all. Right click anywhere in the black part of the GABEDIT window.So, before attempting to draw the LUMO, let us erase the HOMO. Otherwise, the next orbital will be superimposed to the previous one. Important: you must erase an orbital if you want to draw another orbital.However, they are useful, for example, when mixing orbitals from different interacting molecules that might form a supramolecular entity. The phases of the orbitals have no physical meaning. Thus, the blue color reflects a positive phase, whereas the red color refers to a negative phase. The colors of the orbital lobes have nothing to do with electric charge.These colors reflect the phases of the orbital.As an example, we present, below, the HOMO of BAFZEO: " will appear asking for the value of the isosurface for drawing the orbital. When the calculation of the surface ends, a new small window, "Calculations of.You can follow the progress of the calculation in the bottom part of the GABEDIT window. We recommend that the last column, Number of points, to be set to 150. A new window wll appear, which displays details of the 3D grid for the calculation of the orbital surface.Click on it in the Orbitals window and click Ok. In this case (BAFZEO), orbital 87 is the HOMO because it is orbital with the highest energy with Occ equal to one - that is, the highest occupied molecular orbital. This indicates the occupation number of the alpha orbital of number Nr. Therefore, we can concern ourselves with the Alpha Orbitals tab only. Since all lanthanide complexes are closed shell molecules, alpha orbitals are identical to the corresponding beta orbitals.Below we present an image of the corresponding Orbitals window, which also appears:.However, the positions of the atoms are always correct. Every now and then, some coordinating bonds may not appear, while sometimes some other spurious bond connections may also appear. That is because the bond connection algorithm of GABEDIT may not always work efficiently with some high coordination number lanthanide complexes. Notice that in this case, spurious bonds appear coordinating the nitrate nitrogens to the lanthanide.As an example, below we present the structure of BAFZEO: The complex structure will appear, as well as a new window with information about the orbitals.A new window will appear, from which you will navigate until you find your. Select the option “Read geometry and orbitals from a Mopac aux file”. Right click on the black screen and choose the option “Orbitals” in the menu that appears.This will open a new window called “Gabedit: Orbitals/Density/Vibration”. After completion of the calculation, open the Gabedit and click on “Display Geometry/Orbitals/Density/Vibration” button.You should now have the corresponding.Warning: make sure you have used the AUXkeyword in first line of your.As an example, we provide the file bafzeo.mop.If you run into any problems, please review the warning in the bottom part of the tutorial Drawing Complexes.First draw and optimize the geometry of your complex following the instructions in Drawing Complexes.As an example, let us consider the complex BAFZEO, below:.To perform this task, you will need the following softwares: MOPAC2012, Gabedit, and a text editor of your preference (Notepad, Textpad, etc.).In this tutorial, you will learn how to draw any orbital of a lanthanide complex, including the HOMO and LUMO.Once the photon is absorbed, the electron density migrates to other parts of the complex, normally where the LUMO is located. One might need to know which part of the molecule is capable of absorbing a photon - normally that is where the HOMO is located. Knowledge of the location of orbitals in luminescent lanthanides research is important.
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