CCL: Why Electron Spin Density localization shifts from the place where is not compensated chemical bond?

[Thomas Manz <thomasamanz^gmail.com>]

Dear Arvydas,

Electron spin density often concentrates near the atomic nuclei of transition metal atoms in compounds that contain those. I have never heard of electron spin density being "compensated" by a chemical bond, and physically don't understand why such a thing would be expected. For organic radicals that do not contain transition metal atoms, the electron spin density could be located in the frontier molecule orbitals, such as the HOMO or similar.

Tom

On Fri, Nov 25, 2016 at 5:30 AM, Arvydas Tamulis tamulis9|-|gmail.com <owner-chemistry{}ccl.net> wrote:

Dear Colleagues,

Why Electron Spin Density localization shifts from the place where is not compensated chemical bond in the neutral radical molecule in the case if we optimize geometry of system: neutral radical molecule + 20 surrounded water molecules by DFT PBE0/TZVP method?

In the case if we optimized geometry of neutral radical molecule in vacuum the electron spin density was localized on the place where is not compensated chemical bond.

With best regards,

Arvydas Tamulis
https://www.facebook.com/Quantum-entaglement-in-biosystems-397899027086633/