A theoretical NMR study of selected benzazoles: Comparison of GIPAW and GIAO‐PCM (DMSO) calculations
Sign Up to like & getrecommendations! Published in 2018 at "Magnetic Resonance in Chemistry"
DOI: 10.1002/mrc.4674
Abstract: This paper compares the absolute shieldings obtained by gauge‐including‐projected‐augmented‐wave (GIPAW) to those obtained by gauge‐invariant atomic orbital/Becke, 3‐parameter, Lee‐Yang‐Parr (GIAO/B3LYP)/6–311++G(d,p)‐polarizable continuum model (PCM, dimethyl sulfoxide) for nine benzazoles (benzimidazoles, indazoles, and benzotriazoles) recorded in the… read more here.
Keywords: nmr study; study selected; giao; gipaw ... See more keywords
A theoretical NMR study of polymorphism in crystal structures of azoles and benzazoles
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DOI: 10.1002/mrc.4824
Abstract: The NMR chemical shifts of two azoles and one benzazole whose crystal structures present polymorphism have been computed using the GIPAW approach. 15N and 13C nuclei have been studied. Statistical analysis of the computed 13C… read more here.
Keywords: nmr study; chemical shifts; crystal structures; theoretical nmr ... See more keywords
Theoretical NMR spectroscopy of N-heterocyclic carbenes and their metal complexes
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DOI: 10.1016/j.ccr.2016.12.015
Abstract: Abstract Recent theoretical analysis of the NMR properties of free N-heterocyclic carbenes (NHC) and metal-NHC complexes has complemented experiments, allowing the establishment of structure/property relationships and the rationalization of otherwise surprising experimental results. In this… read more here.
Keywords: heterocyclic carbenes; nmr spectroscopy; metal; spectroscopy heterocyclic ... See more keywords
Theoretical and NMR-based Conformational Analysis of Phosphodiester-linked Disaccharides
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DOI: 10.1038/s41598-017-09055-x
Abstract: The conformational behaviour of three phosphate-bridged dimannosides was studied by means of NMR and computational molecular modelling. First, the conformations of the phosphodiester linker were determined by quantum chemistry methods using dimethyl phosphate as a… read more here.
Keywords: analysis phosphodiester; conformational analysis; based conformational; nmr based ... See more keywords