Abstract
The potential energy surfaces (PESs) for internal were systematically investigated by using DFT with the B3LYP function. QTAIM, NBO, NEDA and BLW-ED were employed to study the origin of rotational barriers. The silabutenes with M1 = C–M2–M3 skeleton preferred the ac conformer and the M1 = Si–M2–M3 skeletons have the sp conformer. Silabutenes including SiSi double bond have three stable conformers, two different ac conformer and one gauche conformer. Internal rotation barriers (0.38–2.47 kcal/mol) vary with bond lengths (SiC, SiSi, CC), decomposed into steric, electrostatic, and hyperconjugation terms using NSA, NEDA, and NBO. A linear correlation (R2 = 0.78) links barrier heights to energetic differences between stable and metastable conformers. Understanding these factors aids in predicting and rationalizing rotational barriers in silabutenes, crucial for their chemical behavior and applications.
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