Science - USA (2019-01-18)

Zahrtet al.,Science 363 , eaau5631 (2019) 18 January 2019 3of11

A

B

D

C

Fig. 2. Generation of ASO descriptors.(A) Pictorial description of the ASO
calculation process. (B) ASO grid points away from the catalyst have values
of 0 (red), whereas grid points occupied in all conformers have a value of
1 (blue); flexible substituents can be seen in the green and yellow regions.

(C) ASO discrimination of 3,3′-substituent groups: ortho-substituted arenes

(red), fused-ring substituents (blue), 3,5-disubstituted arenes (yellow), and

all other groups (green). (D) Bar graph representation of ASO descriptors for

two different Brønsted acid catalysts. calc., calculated; vdW, van der Waals.

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