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...
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| Format: | Article |
| Language: | English |
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Department of Chemistry, Universitas Gadjah Mada
2022-01-01
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| Series: | Indonesian Journal of Chemistry |
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| Online Access: | https://jurnal.ugm.ac.id/ijc/article/view/68687 |