Theoretical Insight into Cp*Ir-Catalyzed Upgrading of Ethanol to <i>n</i>‑Butanol: The Crucial Role of Cs<sub>2</sub>CO<sub>3</sub>

Theoretical Insight into Cp*Ir-Catalyzed Upgrading of Ethanol to <i>n</i>‑Butanol: The Crucial Role of Cs<sub>2</sub>CO<sub>3</sub>

The ethanol-to-<i>n</i>-butanol upgrading process catalyzed by a Cp*Ir complex (<b>1-Ir</b>) and mild base Cs<sub>2</sub>CO<sub>3</sub> was investigated using density functional theory calculations. Initially, Cs<sub>2</sub>CO<sub>3&l...

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Bibliographic Details
Main Author:	Linlin Yang (737661) (author)
Other Authors:	Cheng Zhang (70708) (author), Yingzhi Ren (17395839) (author), Zhao-Xu Chen (1422307) (author), Guixiang Zeng (1837138) (author)
Published:	2025
Subjects:	Biophysics Biochemistry Molecular Biology Neuroscience Biotechnology Sociology Marine Biology Cancer Infectious Diseases Chemical Sciences not elsewhere classified Physical Sciences not elsewhere classified proton migrations occur findings provide insights developing milder bases proton migration step 6 </ sub 4 </ sub 3 </ sub 2 </ sub 3 </ b 2 </ b mild base cs >- butanol conversion promoting ethanol dehydrogenation ir </ b 1 /– 12 >- butanol n </ g </ ethanol dehydrogenation determining step >‑ butanol weaker basicity theoretical insight successive hydride preferential hydrogenation ir center high selectivity ethanol catalyzed crucial role critical role catalyzed upgrading 9 kcal 1 kcal
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