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Regioselective epox...
Regioselective epoxide ring-opening using boron trifluoride diethyl etherate : DFT study of an alternative mechanism to explain the formation of syn-fluorohydrins
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- Saenz Mendez, Patricia (författare)
- University of the Republic, URY
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- Cachau, R. E. (författare)
- National Cancer Institute, USA; University of the Republic, URY
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- Seoane, G. (författare)
- University of the Republic, URY
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- Ventura, O. N. (författare)
- University of the Republic, URY
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(creator_code:org_t)
- Elsevier, 2009
- 2009
- Engelska.
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Ingår i: Journal of Molecular Structure. - : Elsevier. - 0166-1280. ; 904:1-3, s. 21-27
- Relaterad länk:
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https://urn.kb.se/re...
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https://doi.org/10.1...
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Abstract
Ämnesord
Stäng
- Ring-opening of epoxides with boron trifluoride yielding syn-fluorohydrins was investigated using density functional methods (PBE) and two different basis sets (6-31G(d) and 6-311++G(2df,2pd), both in gas phase and simulating the bulk solvent using the PCM method. The only mechanism previously suggested for the formation of fluorohydrins from epoxides is an S-N 1-like one. We propose in this work a new mechanism, in which bond breaking in the epoxide is Coupled to fluorine transfer, yielding the fluorohydrine with retention of configuration through a single transition state. (c) 2009 Elsevier B.V. All rights reserved
Ämnesord
- NATURVETENSKAP -- Kemi -- Fysikalisk kemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences -- Physical Chemistry (hsv//eng)
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