IR induced conversion of rotamers, matrix spectra, AB initio calculation of conformers, assignment and valence force field of trans glycolic acid
| Autor: | Tae-Kyu Ha, Hs.H. Günthard, H. Hollenstein |
|---|---|
| Rok vydání: | 1986 |
| Předmět: |
chemistry.chemical_classification
Carboxylic acid Organic Chemistry Ab initio Matrix isolation Analytical Chemistry Inorganic Chemistry chemistry.chemical_compound Crystallography chemistry Computational chemistry Ab initio quantum chemistry methods Kinetic isotope effect Isomerization Conformational isomerism Spectroscopy Glycolic acid |
| Zdroj: | Journal of Molecular Structure. 146:289-307 |
| ISSN: | 0022-2860 |
| DOI: | 10.1016/0022-2860(86)80300-3 |
| Popis: | Glycolic acid isolated in Ar has been found to undergo conformer isomerization by broad band IR irradiation. Analysis of the spectra of CH 2 OHCOOH, CH 1 2 8 OHCOOH CH 2 OHC 1 8 OOH, CH 2 OHCO 1 8 OH, CH 2 OHC 1 8 O 1 8 OH and 13 C isotopic modifications based on a two-conformer model allows the determination of the structure of a new conformer produced by photoconversion as For this result, observation of 1 8 O isotope shifts is essential. Ab initio calculations on the 6–31G* level are reported for eight conformers with a planar skeleton and for some non-planar conformations possibly involved in the reaction path. Furthermore a constrained valence force field for trans glycolic acid based on certain transferability rules is reported. |
| Databáze: | OpenAIRE |
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