An ab Initio Investigation of Halocarbenes

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Article on an ab initio investigation of halocarbenes.

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7 p.

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Schwartz, Martin & Marshall, Paul September 10, 1999.

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Article on an ab initio investigation of halocarbenes.

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7 p.

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Abstract: Gaussian-2 and QCI theory with basis sets up to 6-311+G(3df,2p) have been employed to obtain information about the carbenes (methylenes) CH2, CHBr, CHCl, CHF, CHI, CBr2, CBrCl, CBrF, CBrI, CCl2, CClF, CClI, CF2, and CI2. Geometries and vibrational frequencies for the singlet and triplet states, and the singlet−triplet splittings, have been characterized and are discussed in the context of the electronegativities of the substituents. Isodesmic reactions were used to derive a consistent set of enthalpies of formation for the 14 halocarbenes. Where there are measurements, the computed results compare well, and substantial gaps in the current literature are filled.

Reprinted with permission from the Journal of Physical Chemistry A. Copyright 1999 American Chemical Society.

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  • Journal of Physical Chemistry A, 103(39), American Chemical Society, September 10, 1999, pp. 1-7

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  • Publication Title: Journal of Physical Chemistry A
  • Volume: 103
  • Issue: 39
  • Page Start: 7900
  • Page End: 7906
  • Pages: 7
  • Peer Reviewed: Yes

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  • September 10, 1999

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  • Aug. 20, 2015, 9:49 p.m.

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  • Dec. 11, 2023, 10:24 a.m.

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Schwartz, Martin & Marshall, Paul. An ab Initio Investigation of Halocarbenes, article, September 10, 1999; [Washington, D.C.]. (https://digital.library.unt.edu/ark:/67531/metadc699809/: accessed March 19, 2024), University of North Texas Libraries, UNT Digital Library, https://digital.library.unt.edu; crediting UNT College of Arts and Sciences.

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