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  Theoretical evidence for stereoselective lithiations of 2-alkoxy-1,1-diiodo-1-alkenes. An ab initio study

Barluenga, J., González, J. M., Llorente, I., Campos, P. J., Rodríguez, M. A., & Thiel, W. (1997). Theoretical evidence for stereoselective lithiations of 2-alkoxy-1,1-diiodo-1-alkenes. An ab initio study. Journal of Organometallic Chemistry, 548(2), 185-189. doi:10.1016/S0022-328X(97)00403-8.

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Barluenga, José1, Author
González, José M.1, Author
Llorente, Isidro1, Author
Campos, Pedro J.2, Author
Rodríguez, Miguel A.2, Author
Thiel, Walter3, Author           
Affiliations:
1Instituto Universitario de Quimica Organometálica ‘Enrique Moles’, Universidad de Oviedo, 3071 Oviedo, Spain, ou_persistent22              
2Departamento de Quimica, Universidad de La Rioja, 26071 Logroño, Spain, ou_persistent22              
3Organisch-chemisches Institut, Universität Zürich, Winterthurerstrasse 190, CH-8057 Zürich, Switzerland, ou_persistent22              

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 Abstract: Ab initio calculations with complete geometry optimization are reported for monomeric Z- and E-2-methoxy-1-iodo-1-lithio-2-phenyl-1-alkenes. All the stationary points are true local minima on the energy surfaces. The structural data of the lithioalkenes show clear-cut evidence for the Li-Phenyl interaction in Z-isomer and the Li-O chelation in E-isomer in gas-phase. Based on the ab initio energies, Li-Phenyl interaction should be less relevant than Li,O chelation. Both effects are absent when coordination by solvent (water) is accounted. Inclusion of solvation by solvent continuum model (IPCM) seems essential to rationalize the experimental results.

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Language(s): eng - English
 Dates: 1997-06-161997-04-251998-05-281997-12-10
 Publication Status: Issued
 Pages: 5
 Publishing info: -
 Table of Contents: -
 Rev. Type: Peer
 Identifiers: DOI: 10.1016/S0022-328X(97)00403-8
 Degree: -

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Title: Journal of Organometallic Chemistry
  Other : J. Organomet. Chem.
Source Genre: Journal
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Publ. Info: Amsterdam : Elsevier
Pages: 5 Volume / Issue: 548 (2) Sequence Number: - Start / End Page: 185 - 189 Identifier: ISSN: 0022-328X
CoNE: https://pure.mpg.de/cone/journals/resource/954925622228