An Ab Initio Study of Methylcarbene and the Stereochemistry of Its Rearrangement to Ethylene

Julianna A. Altmann, Imre G. Csizmadia, Keith Yates

Research output: Contribution to journalArticle

66 Citations (Scopus)

Abstract

Nonempirical LCAO-MO-SCF calculations employing a double § basis set have been carried out to study two cross-sections of the potential surface of methylcarbene. It was found that methylcarbene has a singlet ground state with an (S0-T1 separation of 0.3 kcal/mol. Calculations were also performed for ethylene and various possible transition-state structures through which the rearrangement of methylcarbene to ethylene may occur. The results suggest that this rearrangement involves the migration of a methyl hydrogen gauche to the methine proton.

Original languageEnglish
Pages (from-to)4196-4201
Number of pages6
JournalJournal of the American Chemical Society
Volume96
Issue number13
DOIs
Publication statusPublished - Jun 1 1974

ASJC Scopus subject areas

  • Catalysis
  • Chemistry(all)
  • Biochemistry
  • Colloid and Surface Chemistry

Fingerprint Dive into the research topics of 'An Ab Initio Study of Methylcarbene and the Stereochemistry of Its Rearrangement to Ethylene'. Together they form a unique fingerprint.

  • Cite this