Theoretical Aspects of Thioamides

Cuevas Vicario, José Vicente; García Calvo, José; García Calvo, Víctor; García Herbosa, Gabriel; Torroba Pérez, Tomás

doi:10.1007/978-981-13-7828-7_2

dc.contributor.author	Cuevas Vicario, José Vicente
dc.contributor.author	García Calvo, José
dc.contributor.author	García Calvo, Víctor
dc.contributor.author	García Herbosa, Gabriel
dc.contributor.author	Torroba Pérez, Tomás
dc.date.accessioned	2024-01-18T08:12:20Z
dc.date.available	2024-01-18T08:12:20Z
dc.date.issued	2019-05
dc.identifier.isbn	978-981-13-7827-0
dc.identifier.uri	http://hdl.handle.net/10259/8381
dc.description.abstract	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.	en
dc.description.sponsorship	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).	en
dc.format.mimetype	application/pdf
dc.language.iso	eng	es
dc.publisher	Springer Nature	en
dc.relation.ispartof	Chemistry of Thioamides, p. 7-44	es
dc.subject	Thioamides	en
dc.subject	Quantum chemistry	en
dc.subject	DFT	en
dc.subject	HF	en
dc.subject.other	Química inorgánica	es
dc.subject.other	Chemistry, Inorganic	en
dc.title	Theoretical Aspects of Thioamides	en
dc.type	info:eu-repo/semantics/bookPart	es
dc.rights.accessRights	info:eu-repo/semantics/openAccess	es
dc.relation.publisherversion	https://doi.org/10.1007/978-981-13-7828-7_2	es
dc.identifier.doi	10.1007/978-981-13-7828-7_2
dc.journal.title	Chemistry of Thioamides	en
dc.page.initial	7	es
dc.page.final	44	es
dc.type.hasVersion	info:eu-repo/semantics/acceptedVersion	es

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