2026-05-07T10:08:24Zhttps://riubu.ubu.es/oai/request

oai:riubu.ubu.es:10259/83812024-01-19T08:15:55Zcom_10259_4354com_10259_5086com_10259_2604com_10259_4363col_10259_8382col_10259_8379

Cuevas Vicario, José Vicente 137 600 0000-0002-2421-1529 García Calvo, José 198 600 0000-0002-1873-0293 García Calvo, Víctor 199 600 0000-0002-4776-4273 García Herbosa, Gabriel 205 600 0000-0002-2863-1272 Torroba Pérez, Tomás 554 600 0000-0002-5018-4173 2024-01-18T08:12:20Z 2024-01-18T08:12:20Z 2019-05 978-981-13-7827-0 http://hdl.handle.net/10259/8381 10.1007/978-981-13-7828-7_2 Quantum chemical calculations can afford valuable information to understand the chemical processes and the structural features of chemical species. This tool has become very informative, and several aspects can be discussed on the thioamides under a theoretical point of view such as the effects of structure in their planarity and some cases with derivations of that planarity, C–N bond rotation in comparison to the related amides and selenoamides and implications in the transition state, and the influence of the solvent or the influence of remote substituents. This review will deal as well with isomerization processes such as tautomerization or rotation of N-bonded methyl groups. Some aspects of reactivity of thioamides such as the bonddissociation enthalpy (BDE) or their behavior as radical scavengers are discussed as well. Some comments on the theoretical aspects of thiopeptides are briefly analyzed. We gratefully acknowledge financial support from the Ministerio de Economía y Competitividad, Spain, and Fondo Europeo de Desarrollo Regional (FEDER) (Project CTQ2015-71353-R) and Junta de Castilla y León, Consejería de Educación y Cultura y Fondo Social Europeo (Project BU263P18). application/pdf eng Springer Nature Chemistry of Thioamides, p. 7-44 https://doi.org/10.1007/978-981-13-7828-7_2 Thioamides Quantum chemistry DFT HF Química inorgánica Chemistry, Inorganic Theoretical Aspects of Thioamides info:eu-repo/semantics/bookPart info:eu-repo/semantics/acceptedVersion info:eu-repo/semantics/openAccess Chemistry of Thioamides 7 44 THUMBNAIL Cuevas-ct_2019.pdf.jpg Cuevas-ct_2019.pdf.jpg IM Thumbnail image/jpeg 4267 https://riubu.ubu.es/bitstream/10259/8381/3/Cuevas-ct_2019.pdf.jpg 037737734a840b2bfc3e358f50f20609 MD5 3 LICENSE license.txt license.txt text/plain; charset=utf-8 1362 https://riubu.ubu.es/bitstream/10259/8381/2/license.txt 5d013bfa6e473ff0db22cd82a4d71a70 MD5 2 ORIGINAL Cuevas-ct_2019.pdf Cuevas-ct_2019.pdf application/pdf 983380 https://riubu.ubu.es/bitstream/10259/8381/1/Cuevas-ct_2019.pdf f2a19d2511ed0d48b157b7259813fefe MD5 1 10259/8381 oai:riubu.ubu.es:10259/8381 2024-01-19 09:15:55.424 Repositorio Institucional de la Universidad de Burgos bubrep@ubu.es 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