![chem draw uv spectra chem draw uv spectra](https://perkinelmerinformatics.com/wp-content/uploads/2021/03/9da3dbf5-f681-499c-8a54-6ac5943f63c7.jpeg)
MO consists of d-atomic orbitals of metal of your metalloorganic compound or maybe it is localized on a ligand or may be it is HOMO or LUMO etc.), than instead of the MO number in the list you will see the associated text. list of the corresponding transitions between MOs with the coefficients.Īs default in the Calculated Spectrum peaks list (see fig.) the numbers of MOs (between which the transitions occur) will be shown, however using the MO Data window in the Molecular orbitals editor you can associate the custom text with molecular orbitals (e.g. In the Peak details field (see fig.) the composition of the current peak will be shown i.e. Besides the corresponding transitions between MOs will be shown on the molecular orbitals diagram and the line intensities of these transitions will be in correspondence with the magnitudes of the contribution to the excited state under consideration. The current peak will be selected with the peak cursor (see fig.) directly on the diagram and in the Calculated Spectrum peaks list (see fig.). You can move between the peaks lines: select spectrum of interest (see Available spectra fig.) and click on the spectrum diagram, use the left/right keyboard cursor to move between the peaks. To select the custom energy range (wavelength range) for your diagram use the menu View->Set energy range.Īlso you may use Zoom In, Edit-> Zoom out or Edit-> Show All buttonsĪnother way is to place the mouse on the energy (wavelength) axis then press the left button and holding it move left or right to select the range (as in the Molecular orbitals editor).
![chem draw uv spectra chem draw uv spectra](https://upload.wikimedia.org/wikipedia/commons/thumb/d/d9/IR-spectroscopy-sample.svg/800px-IR-spectroscopy-sample.svg.png)
Having the files with the calculations (output files from quantum-chemical programs) spectra data (using TDDFT or CIS methods (for Gaussian outputs it is possible to plot EOM-CCSD)) the Analyze Spectrum window will show them. To show the Analyze Spectrum window click the menu Tools -> Analyze Spectrum. In order to set up a simulation in simpson, you actually have to supply the chemical shift and the interactions between the sites.Use the Analyze spectrum tool for analyzing the calculated spectra, graphical editing it and adding experimental ones.Ĭalculated Spectrum options & Energy shift
![chem draw uv spectra chem draw uv spectra](https://www.chemguide.co.uk/analysis/uvvisible/specbutadiene.gif)
In fact, it is not possible to simulate the spectrum using simpson with only the crystal unit cell parameters. There is no need to simulate the NMR spectrum with simpson. If the question you were asked to answer was literally "what can you predict about the $\ce$ NMR spectrum.