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Compute Properties The Compute Properties dialog box appears. Administrator Compute Properties represents a single point energy computation that reports the total steric energy for the current conformation of a model (the active frame, if more than one exists). NOTE: The Steric Energy is computed at the end of an MM2 Energy minimization. A comparison of the steric energy of various conformations of a molecule gives you information on the relative stability of those conformations. NOTE: In cases where parameters are not available because the atom types in your model are not among the MM2 atom types supported, Chem3D will attempt an educated guess. You can view the guessed parameters by using the Show Used Parameters command after the analysis is completed. Compare the steric energies of cis- and trans-2- butene. To build trans-2-butene and compute properties: 1. From the File menu, choose New. 2. Select the Text Building tool. 3. Click in the model window. A text box appears. 4. Type trans-2-butene and press the Enter key. A molecule of trans-2-butene appears in the model window. 5. From the MM2 submenu of the Calculations menu, choose Compute Properties. 6. Click Run. The Output window appears. When the steric energy calculation is complete, the individual steric energy terms and the total steric energy appear. Use the Output window scroll bar to view all of the output. The units are kcal/mole for all terms. At the beginning of the computation the first message indicates that the parameters are of Quality=4 meaning that they are experimentally determined/verified parameters. NOTE: The values of the energy terms shown here are approximate and can vary slightly based on the type of processor used to calculate them. The following values are displayed: • The Stretch term represents the energy associated with distorting bonds from their optimal length. • The second steric energy term is the Bend term. This term represents the energy associated with deforming bond angles from their optimal values. 158•MM2 and MM3 Computations CambridgeSoft Compute Properties
• The Stretch-Bend term represents the energy required to stretch the two bonds involved in a bond angle when that bond angle is severely compressed. • The Torsion term represents the energy associated with deforming torsional angles in the molecule from their ideal values. • The Non-1,4 van der Waals term represents the energy for the through-space interaction between pairs of atoms that are separated by more than three atoms. For example, in trans-2-butene, the Non-1,4 van der Waals energy term includes the energy for the interaction of a hydrogen atom bonded to C(1) with a hydrogen atom bonded to C(4). The 1,4 van der Waals term represents the energy for the through-space interaction of atoms separated by two atoms. For example, in trans-2-butene, the 1,4 van der Waals energy term includes the energy for the interaction of a hydrogen atom bonded to C(1) with a hydrogen atom bonded to C(2). The dipole/dipole steric energy represents the energy associated with the interaction of bond dipoles. For example, in trans-2-butene, the Dipole/Dipole term includes the energy for the interaction of the two C Alkane/C Alkene bond dipoles. To build a cis-2-butene and compute properties: 1. From the Edit menu, choose Clear to delete the model. 2. Double-click in the model window. A text box appears. 3. Type cis-2-butene and press the Enter key. A molecule of cis-2-butene appears in the model window. 4. From the MM2 submenu of the Calculations menu, choose Compute Properties. The steric energy terms for cis-2-butene appears in the Output window. Below is a comparison of the steric energy components for cis-2-butene and trans-2-butene. NOTE: The values of the energy terms shown here are approximate and can vary slightly based on the type of processor used to calculate them. Energy Term trans-2- butene cis-2- butene Stretch: 0.0627 0.0839 Bend: 0.2638 1.3235 Stretch-Bend: 0.0163 0.0435 Torsion: -1.4369 -1.5366 Non-1,4 van der Waals: -0.0193 0.3794 1,4 van der Waals: 1.1742 1.1621 Dipole/Dipole: 0.0767 0.1032 Total: 0.137 1.5512 The significant differences between the steric energy terms for cis and trans-2-butene are in the Bend and Non-1,4 van der Waals steric energy terms. The Bend term is much higher in cis-2- butene because the C(1)-C(2)-C(3) and the C(2)- C(3)-C(4) bond angles had to be deformed from their optimal value of 122.0° to 127.4° to relieve some of the steric crowding from the interaction of hydrogens on C(1) and C(4). The interaction of hydrogens on C(1) and C(4) of trans-2-butene is much less intense, thus the C(1)-C(2)-C(3) and the ChemOffice 2005/Chem3D MM2 and MM3 Computations • 159 Compute Properties
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