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Institute
Ab-initio study and semiempirical calculations of keto-enol tautomerism of triazolopyrimidines
(1995)
1H, 13C, and 15N NMR study of the solution structure of metabridged bis(benzo-15-crown-5-ether)s
(1995)
NMR spectroscopic and theoretical structural analysis of 5,5-disubstituted hydantoins in solution
(1997)
Reactin of 2-(halogenomethyl)-quinoxalines and quinolines with hydroxybenzoic acids and their esters
(1997)
13 C NMR Chemical shift calculations for some substituted pyridines - a comparative consideration
(1997)
Study of the tautomerism by experimentally and theoretically estimated 13C and 15N chemical shifts
(1997)
NMR spectroscopic and theoretical structural analysis of 5,5-disubstituted hydantoins in solution
(1997)
Configuration and stereodynamics of exo/endoisomeric push-pull alkenes of pentadiene structure
(1998)
NMR-spectroscopic and theoretical structural analysis of 5-benzyl subtituted hydantoins in solutions
(1999)
The influence of structure and lipophilicity of hydantoin derivatives on anticonvulsant activity
(1999)
NMR spectroscopic and ab-initio MO study of sterically hindered 2,3-disubstituted quinoxalines
(1999)
The macrocyclic ring interconversion of four maleonitrile mixed oxadithia crown ethers of variable ring size, mn-12-S2O2, mn-15-S2O3, mn-18-S2O4 and fn-12-S2O2, were studied by 1H and 13C NMR spectroscopy and by molecular modelling. The barriers to ring interconversion were estimated using variable temperature NMR spectroscopy and from the calculated activation energies, together with the spin-lattice relaxation times of the CH2 carbon atoms, conclusions were drawn regarding the intramolecular flexibility of the crown ethers in both the free state as well as the complexed state incorporating either AgI, BiIII, SbIII, PdII or PtII metal cations. Furthermore, both the stoichiometry of the complexes and the coordination sites of the crown ethers to the various cations were also clearly implicated. Molecular modelling was also utilised to ascertain the preferred conformers of the four compounds and their corresponding complexes, the results of which corroborated the experimental NMR results to a high degree.