A molecular mechanics study on the structure of Ch3OOCCH2CH2CO(DH)2.H2O [DH = dimethylglyoximate mono anion]

Nita A. Lewis, Dipankar Datta

Research output: Contribution to journalArticlepeer-review


The logK, ΔH and ΔS values for the equilibrium displacement of the axial water molecule in alkylaquocobatoximes [RCo(DH)2.H2O; DH ≡ dimethylglyoximate mono anion] by dimethoxyethylamine in aqueous medium are found to correlate Taft's σ* parameter mixed with Dubois' steric parameter E'(s), for a number of R groups except for CH2CH2COOCH3. To investigate the reason, the structure of CH3 OOCCH2CH2Co(DH)2.H2O (1) has been determined by molecular mechanics. It is found that the alkyl group in 1 has a bent conformation which allows H-bonding between the carbonyl oxygen atom and the equatorial oximate H atom. This possibly changes the steric and electronic effects of the alkyl group in 1. It is mentioned that the X-ray crystal structure of the cobaloxime.1 is not yet known.

Original languageEnglish (US)
Pages (from-to)921-924
Number of pages4
JournalIndian Journal of Chemistry - Section A Inorganic, Physical, Theoretical and Analytical Chemistry
Issue number9
StatePublished - Sep 1999

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Inorganic Chemistry


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