Rotational Barrier and Bond Dissociation Energy and Enthalpy: Computational Study of the Substituent Effects in <i>Para</i>-Substituted Anilines and Phenols
This report presents the N–H and O–H bond dissociation energies (BDEs) and enthalpies (BDEts) of 27 para-substituted anilines and phenols using Density Functional Theory (DFT) with functional wB97X-D and basis set 6-31G**. The computed BDEs/ BDEts show a strong correlation with the calculated rotati...
Kaydedildi:
| Yazar: | |
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| Materyal Türü: | Artigo |
| Dil: | Inglês |
| Baskı/Yayın Bilgisi: |
Department of Chemistry, Universitas Gadjah Mada
2022-01-01
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| Seri Bilgileri: | Indonesian Journal of Chemistry |
| Konular: | |
| Online Erişim: | https://jurnal.ugm.ac.id/ijc/article/view/68687 |
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