A NUCLEAR QUADRUPOLE RESONANCE AND X-RAY STUDY OF THE CRYSTAL STRUCTURE OF PENTACHLOROPHENOL

Abstract

The crystal structure of pentachlorophenol was solved by the combined application of nuclear quadrupole resonance and X-ray diffraction. The molecules are linked by chains of hydrogen-bonds with a configuration similar to that in tetrachlorohydroquinone. The nuclear quadrupole resonance of one of the ortho chlorine atoms is specially affected by the intermolecular interaction. This interaction is attributed to the proton on the OH group of the adjacent molecule, and the existence of bifurcated hydrogen bonds with bond lengths O-H..O = 2.97 A and O-H..Cl = 3.28 A is inferred. During the phase determination, a pseudo solution was obtained, which was unusually close to the true solution. The relation between these two solutions is discussed. (Author)

Document Details

Document Type
Technical Report
Publication Date
Jan 01, 1962
Accession Number
AD0276140

Entities

People

  • Tosio Sakurai

Organizations

  • University of Pittsburgh

Tags

DTIC Thesaurus Topics

  • Chlorine
  • Crystal Structure
  • Crystals
  • Diffraction
  • Hydrogen
  • Hydrogen Bonds
  • Molecules
  • Nuclear Quadrupole Resonance
  • Resonance
  • X Rays
  • X-Ray Diffraction

Fields of Study

  • Chemistry

Readers

  • Materials Science and Engineering.
  • Molecular Photonics/Laser Physics
  • Organic Chemistry

Technology Areas

  • AI & ML
  • AI & ML - Machine Learning Algorithms