. Author manuscript; available in PMC: 2024 Mar 21.

Published in final edited form as: ACS Catal. 2023 Sep 25;13(19):13117–13126. doi: 10.1021/acscatal.3c03929

Table 4.

Summary of Key Findings from Energy Decomposition Analysis Performed on the Lowest Energy Transition Structures Leading to Either Enantiomer within the BLA Mechanism for Both Catalysts Using M06–2x-D3/6–311++G** PCM(toluene)^a

Favors (R,R)-24		Favors (S,S)-24
	Distortion (kcal/mol)	Interaction (kcal/mol)	Overall (kcalmol)
ΔΔE^‡ (R)-VANOL-B catalyst	1.7	1.0	2.7
ΔΔE^‡ (R)-VANOL- Al catalyst	5.5	3.4	2.1

See ref 18. ΔΔE^‡ represents the absolute value of the energy difference between the relevant transition structures for each component of the energy being compared (distortion and interaction). Numbers highlighted in green indicate an energy component that favors (R,R)-24, while those highlighted in red indicate the favorability for (S,S)-24.