Dr Keith Andrews' Outputs (2)

Improving the Accuracy of Computed 13C NMR Shift Predictions by Specific Environment Error Correction: Fragment Referencing (2013)
Journal Article
Andrews, K. G., & Spivey, A. C. (2013). Improving the Accuracy of Computed 13C NMR Shift Predictions by Specific Environment Error Correction: Fragment Referencing. Journal of Organic Chemistry, 78(22), 11302-11317. https://doi.org/10.1021/jo401833b

The accuracy of both Gauge-including atomic orbital (GIAO) and continuous set of gauge transformations (CSGT) 13C NMR spectra prediction by Density Functional Theory (DFT) at the B3LYP/6-31G** level is shown to be usefully enhanced by employing a ‘fr... Read More about Improving the Accuracy of Computed 13C NMR Shift Predictions by Specific Environment Error Correction: Fragment Referencing.

Structural assignment of a bis-cyclopentenyl-β-cyanohydrin formedviaalkene metathesis from either a triene or a tetraene precursor (2013)
Journal Article
Andrews, K. G., Frampton, C. S., & Spivey, A. C. (2013). Structural assignment of a bis-cyclopentenyl-β-cyanohydrin formedviaalkene metathesis from either a triene or a tetraene precursor. Acta crystallographica. Section C, Crystal structure communications, 69(11), 1207-1211. https://doi.org/10.1107/s010827011302492x

The identity of the major product of Ru-catalysed alkene metathesis of two polyene substrates has been determined using density functional theory (DFT) NMR prediction, a 1H–1H Total Correlated Spectroscopy (TOCSY) NMR experiment and ultimately by sin... Read More about Structural assignment of a bis-cyclopentenyl-β-cyanohydrin formedviaalkene metathesis from either a triene or a tetraene precursor.