Density functional theory (B3LYP) study of substituent effects on O-H bond dissociation enthalpies of trans-resveratrol derivatives and the role of intramolecular hydrogen bonds.

Abstract

In this paper, 23 substituents with various electron-donating and electron-withdrawing characters were placed in available positions of trans-resveratrol in order to study their effect on the three O-H bond dissociation enthalpies (BDEs) via density functional theory (DFT) with Becke three-parameter exchange and Lee-Yang-Parr correlation (B3LYP). It has… (More)
DOI: 10.1021/jo301612a

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