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DFT and experimental studies on synthesis of bisphenol a: Determination of optimal feed profile in semi-batch reactor
  • Bugra AKMAN,
  • Omur ARAS,
  • Yunus Kaya
Bugra AKMAN
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Yunus Kaya
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Abstract

Bisphenol A (BPA) is theoretically synthesized with 2 moles of phenol and 1 mol of acetone. During the reaction, a stoichiometric ratio or high acetone concentration causes the formation of by-products. This situation has been confirmed by density functional theory (DFT) calculations in addition to the literature information. In these calculations, the B3LYP method and the 6-311++G(d, p) basis set were used. DFT calculations show that by-products can be formed in the synthesis of bisphenol a. The common method used to solve this problem is to work with high molar phenol/acetone ratios. But this brings additional operating and investment costs. In this study, semi-batch reaction experiments were performed which stoichiometric acetone was fed in reactor with various pulsed modes in the presence of homogenous and heterogonous catalysts. As a result, it has been shown that high conversion and selectivity can be achieved by providing energy efficiency