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The following term was not found in PubMed: Hossyen
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Computational analysis of substituent effects on proton affinity and gas-phase basicity of TEMPO derivatives and their hydrogen bonding interactions with water molecules.
Shiroudi A, Śmiechowski M, Czub J, Abdel-Rahman MA. Shiroudi A, et al. Sci Rep. 2024 Apr 10;14(1):8434. doi: 10.1038/s41598-024-58582-x. Sci Rep. 2024. PMID: 38600208 Free PMC article.
The proton affinity and gas-phase basicity of the studied compounds were computed at T = 298 K for O-protonation and N-protonation, respectively. The studied DFT method calculations show that O-protonation is more stable than N-protonation, with an energy difference …
The proton affinity and gas-phase basicity of the studied compounds were computed at T = 298 K for O-protonation and N-protonation, r …
DFT study on tautomerism and natural bond orbital analysis of 4-substituted 1,2,4-triazole and its derivatives: solvation and substituent effects.
Shiroudi A, Safaei Z, Kazeminejad Z, Repo E, Pourshamsian K. Shiroudi A, et al. J Mol Model. 2020 Feb 13;26(3):57. doi: 10.1007/s00894-020-4316-9. J Mol Model. 2020. PMID: 32055990
The substituted 1,2,4-triazoles have two main different tautomers namely N(2)-H and S(7)-H. For considered derivatives, thione forms are more energetically stable and dominant form in the studied solvent and gas phases. ...
The substituted 1,2,4-triazoles have two main different tautomers namely N(2)-H and S(7)-H. For considered derivatives, thione forms …