Can we accept the hydrogen bond between to molecules when the value of laplacian and density are not in the acceptable range?

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Debasish Mandal

Probably you can accept it as a H-bond. But My suggestion is to check carefully your wavefunction. You may use different method/basis and different programs for AIM to crosscheck your results are perfect. You have mentioned that this H-bond is between two molecule. If two molecules make complex by only the mentioned H-bonding then you must get some stabilization energy due to this bonding which you can use to support as H-bondong stabilization.

Sirous Yourdkhani

Dear Sara,

Actually, bond path between two atoms necessarily does not show a chemical bond. I suggest do not restrict yourself to criteria and values at bond critical bonds. I think relying on interaction energies may be more useful as well as your chemical intuition.

Best wishes,

Sirous