I have synthesized a series of organic compounds that can bind with anions. I have the single crystal of the ligand. now, the obstacle is that my synthesized ligand is neutral and it can bind with an anion. Now, if I want to optimize the structure of the compound after binding with anion then how should I consider the charge of the compound? precisely, for an example, during DFT calculation for a metal complex, if the complex is neutral we give the charge o as input for our complex, and if the complex has an uncoordinated anion to neutralize the overall charge and we aim to optimize the complex only in that case we put +1 charge as input.
My question is, what will be the charge in the input file for my compound after binding with anion/s? Should I consider the whole molecule as a neutral or—ve-charged species?
Respected Sir/Madam, please help me to figure out this problem
Hi
If I'm correct, you have to draw the organic molecule (0 charge) and Cl ion ( -1 charge) in Gaussian view, Now in this frame, we are observing one 0 and -1 charges, which is = -1 charge, so you have to give -1 charge for organic molecule-Cl complex for optimization.
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