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PRONOUNCED CONFORMATIONAL PREFERENCE OF THE 3′-α-CUMYL SUBSTITUENT IN 2-(2′-METHOXY-3′-α-CUMYLPHENYL)BENZOTRIAZOLE

✍ Scribed by Anthony D. Debellis; Ronald K. Rodebaugh; Joseph Suhadolnik; Carmen Hendricks-Guy

Publisher: John Wiley and Sons
Year: 1997
Tongue: English
Weight: 127 KB
Volume: 10
Category: Article
ISSN: 0894-3230
DOI: 10.1002/(sici)1099-1395(199702)10:2<107::aid-poc869>3.0.co;2-3

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✦ Synopsis

A pronounced conformational preference of the 3Ј-␣-cumyl substituent in 2-(2Ј-methoxy-3Ј-␣-cumylphenyl)benzotriazole is suggested from the results of molecular dynamics simulations. This suggestion is supported by both solution NMR spectral and solid-state x-ray crystallographic data. The orientation of the ␣-cumyl substituent may have implications on the relative performance of 3Ј-substituted 2Ј-hydroxyphenylbenzotriazole light stabilizers in polar media.

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