On the acceptor properties of a Al-Nacnac carbene analogue, a density functional investigation

Schoeller W, Frey GD (2013)
Journal Of Organometallic Chemistry 744: 172-177.

Journal Article | Published | English

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The Al-Nacnac compound is isolobal to the imidazol-2-ylidene (NHC) and forms donor complexes with phosphines and NHCs. These structural types were studied by density functional calculations. They reveal a strong biradical character, since donor addition to the Al-Nacnac reduces the singlet stability of the free carbene-analogue. This facilitates further biradical reactions, such as a subsequent hydrogen shift to the final corresponding tetravalent aluminium product. The latter is determined by maximum singlet stability, i.e. a large singlet-triplet energy separation. Relevance to the analogues Wittig ylids is drawn; these are constituted formally by addition of a phosphine to a carbene, and are well-known as stable synthons in organic chemistry. (C) 2013 Elsevier B. V. All rights reserved.
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Schoeller W, Frey GD. On the acceptor properties of a Al-Nacnac carbene analogue, a density functional investigation. Journal Of Organometallic Chemistry. 2013;744:172-177.
Schoeller, W., & Frey, G. D. (2013). On the acceptor properties of a Al-Nacnac carbene analogue, a density functional investigation. Journal Of Organometallic Chemistry, 744, 172-177.
Schoeller, W., and Frey, G. D. (2013). On the acceptor properties of a Al-Nacnac carbene analogue, a density functional investigation. Journal Of Organometallic Chemistry 744, 172-177.
Schoeller, W., & Frey, G.D., 2013. On the acceptor properties of a Al-Nacnac carbene analogue, a density functional investigation. Journal Of Organometallic Chemistry, 744, p 172-177.
W. Schoeller and G.D. Frey, “On the acceptor properties of a Al-Nacnac carbene analogue, a density functional investigation”, Journal Of Organometallic Chemistry, vol. 744, 2013, pp. 172-177.
Schoeller, W., Frey, G.D.: On the acceptor properties of a Al-Nacnac carbene analogue, a density functional investigation. Journal Of Organometallic Chemistry. 744, 172-177 (2013).
Schoeller, Wolfgang, and Frey, Guido D. “On the acceptor properties of a Al-Nacnac carbene analogue, a density functional investigation”. Journal Of Organometallic Chemistry 744 (2013): 172-177.
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