RT info:eu-repo/semantics/bookPart
T1 Theoretical Aspects of Thioamides
A1 Cuevas Vicario, José Vicente
A1 García Calvo, José
A1 García Calvo, Víctor
A1 García Herbosa, Gabriel
A1 Torroba Pérez, Tomás
K1 Thioamides
K1 Quantum chemistry
K1 DFT
K1 HF
K1 Química inorgánica
K1 Chemistry, Inorganic
AB Quantum chemical calculations can afford valuable information to understand the chemical processes and the structural features of chemical species. This toolhas become very informative, and several aspects can be discussed on the thioamidesunder a theoretical point of view such as the effects of structure in their planarityand 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 reviewwill deal as well with isomerization processes such as tautomerization or rotation ofN-bonded methyl groups. Some aspects of reactivity of thioamides such as the bonddissociation enthalpy (BDE) or their behavior as radical scavengers are discussed aswell. Some comments on the theoretical aspects of thiopeptides are briefly analyzed.
PB Springer Nature
SN 978-981-13-7827-0
YR 2019
FD 2019-05
LK http://hdl.handle.net/10259/8381
UL http://hdl.handle.net/10259/8381
LA eng
NO 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).
DS Repositorio Institucional de la Universidad de Burgos
RD 22-dic-2024