Good day
I want to ask if it is possible to model coordinate covalent bonds on GaussView. I have already modelled NH3-BH3 on GaussView but I want to confirm if it was correct.
What I did was place NH3 and BH3 close together, with the lone-pair of the nitrogen facing towards the boron. I did not manually "bond" them together, but rather ran the model with the two molecules "unbonded", but with in the proximity of each other.
After it had finished, one can see from QTAIM calculations that there is a bond path between the nitrogen and boron.
My question is purely if I did this correctly, or if there is a different and better way to calculate this to form a coordinate covalent bond because some further analysis shows a 0.55 bond order, rather than being in the range for a single bond?
Dear Thomas,
GaussView will take the distance between atoms as a bond if it is relevant. So, if you start with a hand-made structure, be careful with the interatomic distances you will take into consideration. Moreover, you can change angles and bonds with select "Modify angle" and "Modify bond" in GaussView.
In order to confirm the structure, you can check your system with Avogadro and use the "add hydrogens" option, because the system charge must be neutral and it is necessary to check the bonding capacity of atoms (Build -> add hydrogens). if hydrogen was added to your structure, that is to say, the capacity of the atoms to form bonds was not completed and finally, it's better to do an initial optimization by the Molecular Mechanics force field on Avogadro (Auto Optimization Tool -> Auto Optimization Settings; Force Field: ... -> Start).
All things considered, you will find out if your structure is correct or not.
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