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#1 Re: Multiwfn and wavefunction analysis » ETS-NOCV analysis. Polar bond cleavage » 2025-10-08 10:17:07
I agree that the bond is not ionic, but it is clearly more polarized than in the example in the manual. Moreover, the degree of polarization can vary depending on the substituent. Are there any recommendations at what point it would be more correct to describe a system as a product of heterolytic bond cleavage, rather than homolytic?
Thank you very much for your answer!
#2 Multiwfn and wavefunction analysis » ETS-NOCV analysis. Polar bond cleavage » 2025-10-08 08:30:51
- mishgan
- Replies: 3
Hello everyone!
I needed to analyze the interaction of a substituent with the carbonyl oxygen in an amide. The manual only gives an example with ethane (ETS-NOCV analysis), where the bond is broken homolytically. Am I correct in assuming that the CN bond must be broken heterolytically for a proper analysis?
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