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Re: Is ODI an indication of degree of electron delocalization?

dummy@example.com (sobereva) — Tue, 22 Aug 2023 11:28:48 +0000

Electron distribution is directly characterized by total electron density, which is determined by all occupied orbitals. However, ODI is used to measure spatial extent of a specific orbital, therefore ODI is not a direct metric of overall electron distribution.

It is noteworthy that Multiwfn is able to calculate for all electrons, which is more closely related to spatial distribution of total electron density. See example in Section 4.300.5 of Multiwfn manual on how to calculate it, and see my blog article for discussion //www.umsyar.com/616 (in Chinese).

Re: Is ODI an indication of degree of electron delocalization?

dummy@example.com (Akef) — Tue, 22 Aug 2023 05:06:36 +0000

I completely agree that ODI is a measurement of the spatial distribution of a specific orbital. Therefore, it's essential to understand the benefits of ODI and why we need it. I attempted to gather information from the literature, but the only source I found was the Multiwfn manual. Can we establish a connection between ODI and electron distribution? If so, ODI could provide valuable insights into electron distribution. Otherwise, it might not be worth investing time in (I apologize for the straightforwardness).

Re: Is ODI an indication of degree of electron delocalization?

dummy@example.com (sobereva) — Sun, 20 Aug 2023 21:29:19 +0000

ODI is just used to measure spatial distribution of specific orbital, it is not directly related to stability of a chemical system.

Is ODI an indication of degree of electron delocalization?

dummy@example.com (Akef) — Sun, 20 Aug 2023 12:05:53 +0000

Does the literature support the conclusion that the orbital delocalization index (ODI) provides significant information regarding the degree of electron delocalization within molecular orbitals, which in turn aids in the assessment of a system's stability? What references can support this point, please?