Computational and theoretical approaches for mechanistic understanding: general discussion

M Bauer, J Cadge, D Davies, DJ Durand… - Faraday …, 2019 - pubs.rsc.org
Stuart Macgregor responded: Experimentally, the competition reactions were performed in a
4: 1 mixture of dichloromethane: methanol. In methanol, the reactions both proceed more
rapidly and also go more to full completion, while dichloromethane was introduced to ensure
the solubility of all products. We therefore ran calculations incorporating a correction for pure
methanol and a second set (in the supporting information) with pure dichloromethane.
Importantly, the trends are identical with these two approaches, but with higher computed …

[PDF][PDF] Computational and theoretical approaches for mechanistic understanding: general discussion

M Bauer, J Cadge, D Davies, DJ Durand… - Faraday …, 2019 - lirias.kuleuven.be
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