I'm currently studying about the atomic configuration of electrostatic interactions. Concept is there that in case of interactions like in N-H...N-H (amides), the stability depends on the position of resonating electron between H...N nuclei (THE NATURE OF THE CHEMICAL BOND. II. THE ONE-ELECTRON BOND AND THE THREE-ELECTRON BOND - Linus. Pauling).

Given that hydrogen bonds formed between N-H...N-H or N-H...O-C are partial covalent in nature so the issue of directionality comes in effect.
I'm just trying to understand, from the view-point of the electron density shared by H...N to form the bond, that how (if possible) atomic configurations/geometry affects the electron cloud distribution ?

I'm basically trying to understand the hydrogen bond forming amides (currently interested in) from the electronic density distribution's point of view; to calculate the single-point-energy using dft.

Thank you.

  • 1
    $\begingroup$ I have a little trouble understanding your question. Do you want to know more about the background of hydrogen bonds, or are you more interested in dipole-dipole interactions? I cannot grasp what you refer with 'resonating electron', do you refer to a description of the electron density in this structure. What kind of stability are you referring to in the first place? Dimerisation? $\endgroup$ Jun 24 '15 at 11:40
  • $\begingroup$ @Martin-マーチン Yes, trying to ask about amide hydrogen bond. By the term resonating electron I meant the electron shared between two nuclei to form the electrostatic interaction. I was trying to say about the stability induced by the sharing of electron. $\endgroup$
    – diffracteD
    Jun 24 '15 at 11:59
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    $\begingroup$ (1) Are you sure you want to know more about hydrogen bonds in amides, where I think the NH...OC interaction would be dominant. Are you possibly talking about amines? (2) I still do not understand what you want to know. It appears you want to know more about why bonds are formed, i.e. electrons are shared between nuclei. That dives deep into molecular orbital theory. Or do you want to know the prerequisites for an hydrogen bond? (3) I do not understand in which aspect your question is linked to the geometry. If you can clear some things up, please edit your question. $\endgroup$ Jun 24 '15 at 13:01
  • $\begingroup$ By DFT you can get value of electron density between hydrogen bonded atoms, but it's not connected with classical meaning of resonance - or electrostatic interaction. $\endgroup$
    – Mithoron
    Jun 24 '15 at 14:11
  • $\begingroup$ @Martin-マーチン Sorry for my poor representation. I'm basically trying to understand the hydrogen bond forming amides (currently interested in) from the electronic density distribution's point of view. $\endgroup$
    – diffracteD
    Jun 25 '15 at 3:32

There are a few descriptors in 'conceptual' DFT just to characterize hydrogen bonds. E.g.: non-covalent interaction (NCI): note that hydrogen bonds are often consider as NON-covalent bonds, Density Overlap Regions Indicator (DORI).

One can also look at the deformation density contributions originating from natural orbitals for chemical valence within ETS-NOCV theory.


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