Analyze bonds tool
Summary
Use the Analyze bond tool to investigate bonding in molecules - overlap populations and (Mayer) bond order indexes between atoms or between molecular fragments
Usage
To show the Analyze bond tool window click the menu Tools ---> Analyze bonds;
Bond order index (overlap population) for UniBond is calculated as sum of bond order (overlap population) between atoms from first fragment and atoms from second fragment.
You can choose/change all the options and Chemissian will update "on fly" the left window space where the calculation result is presented.
Press the Save button in the lower right corner of the window to save the calculation result into a text file.
Use the Analyze bond tool to investigate bonding in molecules - overlap populations and (Mayer) bond order indexes between atoms or between molecular fragments
Usage
To show the Analyze bond tool window click the menu Tools ---> Analyze bonds;
- To the right of the appeared window select one of the calculations of your document;
- In the Select bond section select "All bonds" or specify custom bonds;
- Use "Add UniBond" bond button to create "UniBond" - the generalized bond between molecular fragments.
Bond order index (overlap population) for UniBond is calculated as sum of bond order (overlap population) between atoms from first fragment and atoms from second fragment.
You can choose/change all the options and Chemissian will update "on fly" the left window space where the calculation result is presented.
Press the Save button in the lower right corner of the window to save the calculation result into a text file.