I have a limited knowledge in computational chemistry and Gaussian (using GaussView as graphical interface), but it is a very interesting topic and useful for the molecular rotor we are studying.
I managed to produce the HOMO, LUMO frontier orbitals using DFT (6-31G+) calculations plus the GS, ES geometries. But I want to go further and compare the Vda with other published rotors.
If anybody could help me describing step by step what should I do (formula, etc...), I'd be happy to read it.
thanks
I think you are going to look at the Mulliken atomic charges of the donors and acceptors. Also, the HOMO and LUMO obtained from Checkpoint file (C drive of your computer) will give you the eV, so that you can see and compare how much the electrons are ready to be transfered and else.
@ Eduardo Cueto Diaz
Dear @Eduardo Cueto Diaz,
Look for Fukui approximations, pehaps it can help you. There are many Works regard this Topic. It is a simple and usuful molecular orbital approximation.
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