ELECTRON SPIN RESONANCE STUDIES OF IRRADIATED SINGLE CRYSTALS OF CREATININE AND CREATINE

Journal Article · Sat Feb 01 04:00:00 EST 1964 · Journal of Chemical Physics (U.S.)

DOI:https://doi.org/10.1063/1.1725225· OSTI ID:4118158

Ueda, H

The electron spin resonance spectra of x irradiated single crystals of creatinine: creatinine HX (X = HO/sub 2/, F, Cl, Br, I, and NO/sub 3/): Ca creatine, and creatine phosphate, were studied at room temperature. The ESR spectram of an x irradiated single crystal of creatinine at 77 deg K was also studied. The free radicals formed in these compounds have similar structures to those formed in irradiated N-acetylglycine, glycylglycine, and diketopiperazine. The unpaired electron spin density distribution was computed by a Hulckel molecular orbital method using an electronic computer, and was compared with the experimental results. The anisotropic components of the observed splitting factors were relatively smaller in these compounds than those found in N- acetylglycine, glycylglycine, diketopiperazine, and malonic acid. This can be explained by considering the effective nuclear charge on the vicinal nitrogen atom, which will affect the s character of the unpaired electron on the carbon atom, where the electron has main spin density of some 0.5. The free radical, first formed, has a structure in which the unpaired electron is localized on three atoms. This, then, transforms to a delocalized species with a larger conjugated system. The delocalization energy for this transformation is sbout 8.3 kcal/mole. (auth)

• Research Organization: Univ. of British Columbia, Vancouver
• NSA Number: NSA-18-012194
• OSTI ID: 4118158
• Journal Information: Journal of Chemical Physics (U.S.), Journal Name: Journal of Chemical Physics (U.S.) Vol. Vol: 40; ISSN JCPSA
• Country of Publication: Country unknown/Code not available
• Language: English

Related Subjects

ACETIC ACID
ACETYL RADICALS
AMINO ACIDS
ATOMIC MODELS
ATOMS
BROMIDES
CALCIUM COMPLEXES
CALCIUM COMPOUNDS
CARBON
CHELATES
CHEMISTRY
CHLORIDES
COMPUTERS
CONFIGURATION
CREATININE
DECOMPOSITION
DIAGRAMS
DISTRIBUTION
ELECTRON SPIN RESONANCE
ELECTRONS
ENERGY LEVELS
EXCITATION
FLUORIDES
FREE RADICALS
GLYCINE
GLYCYLGLYCINE
HETEROCYCLICS
HYDROCHLORIC ACID
HYDROFLUORIC ACID
IODIDES
IRRADIATION
KETONES
LOW TEMPERATURE
MAGNETIC RESONANCE
MALONIC ACID
MATHEMATICS
MEASURED VALUES
MOLECULES
MONOCRYSTALS
NITRATES
NITRIC ACID
NUMERICALS
ORGANIC ACIDS
ORGANIC BROMINE COMPOUNDS
ORGANIC CHLORINE COMPOUNDS
ORGANIC FLUORINE COMPOU