Crystal Structure and Magnetic Susceptibility of a Hydrocarbon Free Radical: Tris(3,5-di-tert-butylphenyl)methyl

Bart Kahr, Donna Van Engen, Prakash Gopalan

Research output: Contribution to journalArticle

Abstract

The magnetic susceptibility and crystal structure of the toluene solvate of tris(3,5-di-tert-butylphenyl)methyl (1) were determined. Crystals of 1.C7H8 are monoclinic, space group C2/c: a = 11.476(4) Å, b = 17.312(6) Å, c = 22.216(7) Å, β = 100.87(3)°, Z = 4. The molecules have C2 site symmetry and approximate D3 symmetry in the lattice; the methyl carbon is planar in its coordination. Phenyl ring twists out of the mean molecular plane are comparable to other meta- or para-substituted triarylmethyls. The X-ray structure is in substantial agreement with the molecular structure calculated with the AMI Hamiltonian. The magnetic susceptibility of the crystals is characteristic of a paramagnet; SQUID magnetometry shows no measurable exchange interaction above 2.6 K. This is consistent with a solvated lattice in which there is no appreciable π-overlap between adjacent radicals. A comparison with other known triarylmethyl crystal structures is reported.

Original languageEnglish (US)
Pages (from-to)729-732
Number of pages4
JournalChemistry of Materials
Volume5
Issue number5
DOIs
StatePublished - 1993

ASJC Scopus subject areas

  • Chemistry(all)
  • Chemical Engineering(all)
  • Materials Chemistry

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