Theoretical exploring of the substituent effect on the NQR and NMR parameters in a platinum-based anticancer drug, trans-(NHC) PtI2 (para-NC5H4X) complex
Sign Up to like & getrecommendations! Published in 2017 at "Structural Chemistry"
DOI: 10.1007/s11224-017-1040-x
Abstract: In this study, quantum chemical calculations using MPW1PW91 method were applied to analyze substituent effect on the 14N NQR and NMR parameters in trans-(NHC) PtI2 (para-NC5H4X); (X = H, F, CHO, COOH, CN, NO2, Me, OH, NH2)… read more here.
Keywords: para nc5h4x; substituent effect; nmr parameters; nqr nmr ... See more keywords
High-throughput calculations and machine learning modeling of 17O NMR in non-magnetic oxides.
Sign Up to like & getrecommendations! Published in 2024 at "Faraday discussions"
DOI: 10.1039/d4fd00128a
Abstract: The only NMR-active oxygen isotope, oxygen-17 (17O), serves as a sensitive probe due to its large chemical shift range, the electric field gradient at the oxygen site, and the quadrupolar interaction. Consequently, 17O solid-state NMR… read more here.
Keywords: high throughput; 17o nmr; calculations machine; machine learning ... See more keywords
Relativistic Effects on NMR Parameters of Halogen-Bonded Complexes
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DOI: 10.3390/molecules24234399
Abstract: Relativistic effects are found to be important for the estimation of NMR parameters in halogen-bonded complexes, mainly when they involve the heavier elements, iodine and astatine. A detailed study of 60 binary complexes formed between… read more here.
Keywords: bonded complexes; halogen bonded; effects nmr; relativistic effects ... See more keywords