Опубликована: Авг. 16, 2023

Understanding the geometrical preferences in chemical reactions is crucial for advancing field of organic chemistry and improving synthetic strategies. One such preference, Bürgi-Dunitz angle, central to nucleophilic addition involving carbonyl groups. This study successfully employs a novel two-dimensional Distortion-Interaction/Activation-Strain Model combination with Energy Decomposition Analysis investigate origins angle reaction CN– (CH3)2C=O. We constructed 2D potential energy surface defined by distance between nucleophile carbonylic carbon atom attack followed an in-depth exploration components including strain interaction energy. Our analysis reveals that emerges from delicate balance two key factors: High energy, as result compound distorting avoid Pauli repulsion, encountered at high angles, thus setting upper bound. On other hand, shaped dominant repulsion when angles are lower. work emphasizes value refined tool, offering both quantitative qualitative insights into reactivity selectivity.

Язык: Английский