2026-06-17T21:35:28Zhttps://riubu.ubu.es/oai/requestoai:riubu.ubu.es:10259/83812024-01-19T08:15:55Zcom_10259_4354com_10259_5086com_10259_2604com_10259_4363col_10259_8382col_10259_8379
Repositorio Institucional de la Universidad de Burgos
author
Cuevas Vicario, José Vicente
author
García Calvo, José
author
García Calvo, Víctor
author
García Herbosa, Gabriel
author
Torroba Pérez, Tomás
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.
eng
Thioamides
Quantum chemistry
DFT
HF
Theoretical Aspects of Thioamides
info:eu-repo/semantics/bookPart
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URL
https://riubu.ubu.es/bitstream/10259/8381/1/Cuevas-ct_2019.pdf
File
MD5
f2a19d2511ed0d48b157b7259813fefe
983380
application/pdf
Cuevas-ct_2019.pdf