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• W2528638105 endingPage "16828" @default.
• W2528638105 startingPage "16819" @default.
• W2528638105 abstract "Solid-state nuclear magnetic resonance (SSNMR) spectroscopy is a versatile characterization technique that can provide a plethora of information complementary to single crystal X-ray diffraction (SCXRD) analysis. Herein, we present an experimental and computational investigation of the relationship between the geometry of a halogen bond (XB) and the SSNMR chemical shifts of the non-quadrupolar nuclei either directly involved in the interaction (15 N) or covalently bonded to the halogen atom (13 C). We have prepared two series of X-bonded co-crystals based upon two different dipyridyl modules, and several halobenzenes and diiodoalkanes, as XB-donors. SCXRD structures of three novel co-crystals between 1,2-bis(4-pyridyl)ethane, and 1,4-diiodobenzene, 1,6-diiodododecafluorohexane, and 1,8-diiodohexadecafluorooctane were obtained. For the first time, the change in the 15 N SSNMR chemical shifts upon XB formation is shown to experimentally correlate with the normalized distance parameter of the XB. The same overall trend is confirmed by density functional theory (DFT) calculations of the chemical shifts. 13 C NQS experiments show a positive, linear correlation between the chemical shifts and the C-I elongation, which is an indirect probe of the strength of the XB. These correlations can be of general utility to estimate the strength of the XB occurring in diverse adducts by using affordable SSNMR analysis." @default.
• W2528638105 created "2016-10-14" @default.
• W2528638105 creator A5003569543 @default.
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• W2528638105 creator A5029499987 @default.
• W2528638105 creator A5039722696 @default.
• W2528638105 creator A5074761100 @default.
• W2528638105 date "2016-10-06" @default.
• W2528638105 modified "2023-10-16" @default.
• W2528638105 title "Natural Abundance¹⁵N and¹³C Solid-State NMR Chemical Shifts: High Sensitivity Probes of the Halogen Bond Geometry" @default.
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