N-N atropisomers represent a useful class of compounds that has recently received important attention from many research groups. This article presents an in-depth analysis of the energy barrier needed for the racemization process of atropoisomeric hydrazides, combining an experimental and computational approach. The focus is on examining how electronic and steric factors impact the racemization process. The results obtained indicate that the barrier observed during the racemization process mainly arises from an increase in the p-orbital character of the nitrogen atoms.
On the Nature of the Rotational Energy Barrier of Atropisomeric Hydrazides / Pellegrini, Andrea; Marcon, Laura; Righi, Paolo; Centonze, Giovanni; Portolani, Chiara; Capodiferro, Marco; Oljira, SHILASHI BADASA; Manetto, Simone; Ciogli, Alessia; Bencivenni, Giorgio. - In: MOLECULES. - ISSN 1420-3049. - (2023). [10.3390/molecules28237856]
On the Nature of the Rotational Energy Barrier of Atropisomeric Hydrazides
Shilashi Badasa Oljira;Simone Manetto;Alessia Ciogli;
2023
Abstract
N-N atropisomers represent a useful class of compounds that has recently received important attention from many research groups. This article presents an in-depth analysis of the energy barrier needed for the racemization process of atropoisomeric hydrazides, combining an experimental and computational approach. The focus is on examining how electronic and steric factors impact the racemization process. The results obtained indicate that the barrier observed during the racemization process mainly arises from an increase in the p-orbital character of the nitrogen atoms.I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
