Mathew M, Puchta R, Thomas R (2024)
Publication Type: Journal article
Publication year: 2024
Book Volume: 1233
Article Number: 114477
DOI: 10.1016/j.comptc.2024.114477
Proton affinities and gas phase basicities, starting from small molecules like ammonia up to proton sponge like PMG (N,N,N|,N|,N|-Pentamethylguanidine) were calculated with cost-effective, but accurate computational methods B3LYP, BP86, PBEPBE, APFD, wB97XD, and M062X using the flexible def2tzvp basis set and compared with experimental results. Different error methods were used to study the variations from experimental results. Most of these methods gave good results, but M062X was slightly better with minimum error in all examples containing hetero atoms. The APFD and wB97XD functionals tend to overestimate values and do not perform as well. The effectiveness of Grimme's dispersion corrections on the basicity was also tested, but found to be ineffective. The accuracy of different functionals in predicting the N[sbnd]N bond length in DAN (1,8-Diaminonaphthalene) and DMAN(1,8-bis(dimethylamino) naphthalene was tested. APFD, wB97XD and M062X agree well with reported values.
APA:
Mathew, M., Puchta, R., & Thomas, R. (2024). Proton affinity Revisited: Benchmarking computational approaches for accurate predictions. Computational and Theoretical Chemistry, 1233. https://doi.org/10.1016/j.comptc.2024.114477
MLA:
Mathew, Manjesh, Ralph Puchta, and Renjith Thomas. "Proton affinity Revisited: Benchmarking computational approaches for accurate predictions." Computational and Theoretical Chemistry 1233 (2024).
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