Published May 1984
| Version v1
Journal article
Reduced partition function ratios of isotopic molecules on a quantum-chemical basis. 3
Creators
- 1. Akademie der Wissenschaften der DDR, Leipzig. Forschungsstelle fuer Chemische Toxikologie
Description
The temperature dependence of the reduced partition function ratios of 21 12C/13C isotope modified compounds has been compared. In addition, a comparison has been made with the results of calculations performed on the basis of experimentally determined vibrational frequencies. A relationship between the chemical structure and the reduced partition function ratios could be confirmed. Furthermore, a new relationship could be detected between the latter and the net charge of the isotope substituted atom
Additional details
Additional titles
- Subtitle (English)
- MNDO and MINDO/3 molecular orbital calculations of "1"2C/"1"3C substitution
- Original title (German)
- Reduzierte Zustandssummenverhaeltnisse isotoper Molekuele auf quantenchemischer Grundlage. 3
- Original subtitle (German)
- MNDO- und MINDO/3-MO-Berechnungen zur "1"2C/"1"3C-Substitution.
Publishing Information
- Journal Title
- Isotopenpraxis
- Journal Volume
- 20
- Journal Issue
- 5
- Series
- Isotopenpraxis.
- Journal Page Range
- 165-168
- ISSN
- 0021-1915
INIS
- Country of Publication
- Germany
- Country of Input or Organization
- German Democratic Republic
- INIS RN
- 15038301
- Subject category
- S37: INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY;
- Descriptors DEI
- CARBON 12; CARBON 13; EFFECTIVE CHARGE; HYDROCARBONS; ISOTOPE EFFECTS; ISOTOPIC EXCHANGE; LABELLED COMPOUNDS; MOLECULAR ORBITAL METHOD; MOLECULAR STRUCTURE; PARTITION FUNCTIONS; TEMPERATURE DEPENDENCE; VIBRATIONAL STATES
- Descriptors DEC
- CARBON ISOTOPES; ENERGY LEVELS; EVEN-EVEN NUCLEI; EVEN-ODD NUCLEI; EXCITED STATES; FUNCTIONS; ISOTOPES; LIGHT NUCLEI; NUCLEI; ORGANIC COMPOUNDS; STABLE ISOTOPES