hiltvalues.blogg.se - Constructing a molecular geometry table

Click OK.Ĭalculating the Energy of a Molecule For a Specific Geometry Using a Semi-Empirical Method (Single Point)Ĭlick on Compute on the menu bar. Under "Charge and Spin", enter the "Total charge" of the molecule or ion. On the radio button next to the method to be used (e.g., "AM1"). Optimizing the Geometry of a Molecule Using a Semi-Empirical MethodĬlick on Setup on the menu bar. Click OK.Ĭlick on Compute on the menu bar. Optimizing the Geometry of a Molecule Using the Molecular Mechanics Method (MM+)Ĭlick on Setup on the menu bar. Click on Set Bond Torsion., and enter a value (in degrees) for the bond torsion angle. Click on the four atoms which define the bond torsion angle (the four atoms and the bonds between them will become highlighted). Click OK.Ĭlick on the Selection Tool button. Click on Set Bond Angle., and enter a value (in degrees) for the bond angle. Click on the three atoms which define the bond angle (the three atoms and the bonds between them will become highlighted). Click on Set Bond Length., and enter a value (in Angstroms) for the bond length. Click on the two atoms which are bonded (the two atoms and the bond between them will become highlighted). Select the type of display for the molecule.Ĭlick on the Selection Tool button. Click and drag in the workspace to resize the molecule.Ĭlick on Display on the menu bar (a menu will appear). Click and drag in the workspace to move the molecule.Ĭlick on the Zoom Tool button. Click and drag in the workspace to rotate the molecule.Ĭlick on the XY Translation Tool button. To deselect all selected atoms, right-click in any blank area of the workspace.Ĭlick on either the XY Rotation Tool or the Z Rotation Tool button. Right-click on the atoms to be deselected.

Note: you must "deselect" any selected atoms before starting a geometry optimization.Ĭlick on the Selection Tool button.

To select all atoms in the display window, double-click in any blank area of the workspace. Click on the atoms to be selected (the selected atoms will become highlighted). Then, click on the Selection Tool button. If there is no check mark next to Multiple Selections, click on Multiple Selections.

You should always "model build" your structure before starting any higher level geometry optimizations (such as AM1).įirst, click on Select on the Toolbar (a menu will appear). Note: the "model build" operation will perform a "quick" optimization of the molecular geometry based on standard bond lengths and bond angles.

Note that this will also add hydrogen atoms to any atoms that do not have a completely filled valence. Selected by repeated clicking on the bond.ĭouble-click on the Selection Tool button. Single, double, triple and resonance-type bonds can be Click on any atom in the display window to change the atom to the currently selected atom type.Ĭhanging the Number of Bonds Between Two AtomsĬlick on the Drawing Tool icon. Select the element by clicking on it in the Periodic Table. Right-click on any atom or bond to delete it.ĭouble-click on the Drawing Tool button (a Periodic Table will appear). To draw a bond to an existing atom, click on the atom and drag.Ĭlick on the Drawing Tool button. This option turns on the display of the atomic symbol for each atom in the display window.Ĭlick on the Drawing Tool button. On the radio button next to Symbol under "Atoms". Next, click on Display on the menu bar, click on Labels. This option allows you to select more than one atom at a time. On the menu bar, then click on Multiple Selections. Before you begin working with Hyperchem, you should set some preferences in the program.