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C-H Functionalisation Through Singlet Chlorocarbenes Insertions – MP2 and DFT Investigations

  • M. Ramalingam
  • K. Ramasami
  • P. Venuvanalingam
  • V. Sethuraman
Part of the Lecture Notes in Computer Science book series (LNCS, volume 3993)

Abstract

The insertion reactions of singlet mono and dichlorocarbenes (1CHCl and 1CCl2) into primary, secondary and tertiary C-H bonds of methane, ethane, propane, n-butane and iso-butane have been investigated at ab initio (MP2) and DFT levels invoking 6-31g(d, p) basis set. Among the σ and π insertions into the said alkane C-H, both MP2 and DFT predict that the σ approach is slightly favoured over the π approach. For inverted σ approach the barrier heights have been found to be ca. 2 to 5 times that of the normal σ approach.

Keywords

Barrier Height Activation Barrier Insertion Reaction High Alkane Carbene Carbon 
These keywords were added by machine and not by the authors. This process is experimental and the keywords may be updated as the learning algorithm improves.

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Copyright information

© Springer-Verlag Berlin Heidelberg 2006

Authors and Affiliations

  • M. Ramalingam
    • 1
  • K. Ramasami
    • 2
  • P. Venuvanalingam
    • 3
  • V. Sethuraman
    • 1
  1. 1.Rajah Serfoji Government CollegeThanjavurIndia
  2. 2.Nehru Memorial CollegePuthanampattiIndia
  3. 3.Bharathidasan UniversityTiruchirapalliIndia

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