Electronic Structure of λ5-Phosphaacetylenes and Corresponding Triplet Methylenes

Journal of the American Chemical Society

Volumn 113, Issue 23, 1991, Pages 8782-8785

  Dixon, David A ^a   Dobbs, Kerwin D ^a   Arduengo, Anthony J ^a   Bertrand‡, Guy ^b  

^a DUPONT COMPANY   (United States)

^b LCC LABORATOIRE DE CHIMIE DE COORDINATION   (France)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0000338673     PISSN: 00027863     EISSN: 15205126     Source Type: Journal    
DOI: 10.1021/ja00023a027     Document Type: Article

References (40)

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30. These drawings were made with the KANVAS computer graphics program. This program is based on the program SCHAKAL of E. Keller (Kristallographisches Institute der Universitat Freiburg, FRG), which was modified by A. J. Arduengo, III (E. I. du Pont de Nemours & Co., Wilmington, DE) to produce the back and shadowed planes. The planes bear a 50-pm grid and the lighting source is at infinity so that shadow size is meaningful.
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36. The singlet-triplet splitting for 1 is similar to that calculated for PH2CH of 6.2 kcal/mol at the DZ+P/PMP-4 (SDTQ) level. This calculated value is twice the splitting previously reported for this energy difference at the MP-3 level.
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40. While this manuscript was being reviewed, a theoretical investigation of related methylenephosphonium ions by Ahlrichs et al. has appeared: Ehrig, M.; Horn, H.; Kölmel, C.; Ahlrichs, R. J. Am. Chem. Soc. 1991, 113, 3701.