An 2H N.M.R. Study of solid methyl parathione-d6 and parathione-d6: Molecular conformation and selective flexibility

Eva Meirovitch, Igal Belsky, Shimon Vega

Research output: Contribution to journalArticlepeer-review

2 Scopus citations

Abstract

2H N.M.R. spectra from polycrystalline powders of methyl parathione (MP) and parathione (P) deuterated at the methyl position were studied between 120 and 304 K. To interpret the spectra we used a primarily qualitative rationale, aided by lineshape simulations based on various models for molecular structure and dynamics.We find that all the methyl groups spin rapidly about their internal symmetry axis. Onset of discrete jumps executed by the methyl groups is observed to occur at 275 K with MP-d6 and at 160 K with P-d6 . The former process is interpreted in terms of methyl groups exchanging with the lone pair of the oxygen, whereas the latter reflects predominantly isomerization about the 0-CH2 bond. The temperature-dependence of the2H N.M.R. spectra is interpreted to reflect geometric alterations and a differential in the flexibility of the two methyl groups of a given molecule.

Original languageEnglish
Pages (from-to)1129-1143
Number of pages15
JournalMolecular Physics
Volume56
Issue number5
DOIs
StatePublished - Dec 1985
Externally publishedYes

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