Articles with "mp2 dft" as a keyword



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NMR, MP2, and DFT study of thiophenoxyketenimines (o‐thio‐Schiff bases): Determination of the preferred form

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Published in 2018 at "Magnetic Resonance in Chemistry"

DOI: 10.1002/mrc.4677

Abstract: Five new thiophenoxyketinimines have been synthesized. 1H and 13C NMR spectra as well as deuterium isotope effects on 13C chemical shifts are determined, and spectra are assigned. DFT and MP2 calculations of both structures, chemical… read more here.

Keywords: chemical shifts; nmr mp2; dft; mp2 dft ... See more keywords