Bending in the CH/sub 2/OR radical trapped in crystals of methyl. cap alpha. -D-mannopyranoside as measured by ENDOR

Journal Article · Wed Dec 30 23:00:00 EST 1987 · J. Phys. Chem.; (United States)

DOI:https://doi.org/10.1021/j100311a007· OSTI ID:5286888

Bernhard, W A; Mercer, K R

A CH/sub 2/OR radical trapped in single crystals of methyl ..cap alpha..-D-mannopyranoside has been characterized by ENDOR measurements at 77 K. The highly accurate ..cap alpha..-hydrogen tensors are used to calculate the geometry about the free-radical center. The CH/sub 2/OR radical is bent with theta = 5.8 +- 0.4/sup 0/, where theta is the angle between the nodal plane of the lone electron orbital and the three sigma bonds (O-C, H-C, H'-C). The three angles H-C-H', O-C-H, and O-C-H' are 127.0 +- 0.4/sup 0/, 108.0 +- 0.2/sup 0/, and 122.1 +- 0.2/sup 0/, respectively. The unpaired electron densities are rho/sub c/ approx. = 0.83 and rho/sub o/ approx. = 0.17

• Research Organization: Univ. of Rochester, NY (USA)
• DOE Contract Number: FG02-85ER60282
• OSTI ID: 5286888
• Journal Information: J. Phys. Chem.; (United States), Journal Name: J. Phys. Chem.; (United States) Vol. 91:27; ISSN JPCHA
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEAR CHEMISTRY
400201* -- Chemical & Physicochemical Properties
400600 -- Radiation Chemistry
BOND ANGLE
CHEMICAL RADIATION EFFECTS
CHEMICAL REACTIONS
CHEMISTRY
CRYSTAL DEFECTS
CRYSTAL STRUCTURE
CRYSTALS
DATA
DECOMPOSITION
ELECTROMAGNETIC RADIATION
ENDOR
ENERGY LEVELS
ETHERS
EXCITED STATES
EXPERIMENTAL DATA
HETEROCYCLIC COMPOUNDS
INCLUSIONS
INFORMATION
INTERSTITIALS
IONIZING RADIATIONS
LOW TEMPERATURE
MAGNETIC RESONANCE
MOLECULAR STRUCTURE
MONOCRYSTALS
NUMERICAL DATA
ORGANIC COMPOUNDS
ORGANIC OXYGEN COMPOUNDS
POINT DEFECTS
PYRANS
RADIATION CHEMISTRY
RADIATION EFFECTS
RADIATIONS
RADICALS
RADIOLYSIS
RESONANCE
TRAPPING
VIBRATIONAL STATES
X RADIATION