17O NMR parameters of some substituted benzyl ethers components: Ab initio study

17O NMR parameters of some substituted benzyl ethers components: Ab initio study

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The 17O NMR chemical CONSOLE MAST SET shielding tensors and chemical shift for a set of substituted benzyl ethers derivatives containing (methyl, ethyl, isopropyl, t-butyl, brome and lithium) have been calculated.The molecular structures were fully optimized using B3LYP/6-31G(d,p).The calculation of the 17O shielding tensors employed the GAUSSIAN 98 implementation of the gauge-including atomic orbital (GIAO) and continuous set of gauge transformations (CSGT) by using 6-31G (d,p), 6-31++G(d,p) and 6-311++G(d,p) basis set methods at density functional levels of theories (DFT).The values determined using the GIAO and CSGT were found to give a good Washing Up Bowl agreement with the experimental chemical shielding.