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- W4308498415 endingPage "101837" @default.
- W4308498415 startingPage "101837" @default.
- W4308498415 abstract "This study uses 35Cl and 2H solid-state NMR (SSNMR) spectroscopy and dispersion-corrected plane-wave density functional theory (DFT) calculations to characterize the molecular-level structures and dynamics of hydrates of active pharmaceutical ingredients (APIs). We use 35Cl SSNMR to measure the EFG tensors of the chloride ions to characterize hydrated forms of hydrochloride salts of APIs, along with two corresponding anhydrous forms. DFT calculations are used to refine the crystal structures of the APIs and determine relationships between the 35Cl EFG tensors and the spatial arrangements of proximate hydrogen bonds, which are particularly influenced by interactions with water molecules. We find that the relationship between 35Cl EFG tensors and local hydrogen bonding geometries is complex, but meaningful structure/property relationships can be garnered through use of DFT calculations. Specifically, for every case in which such a comparison could be made, we find that the hydrate has a smaller magnitude of CQ than the corresponding anhydrous form, indicating a chloride ion environment with a ground-state electron density of higher spherical symmetry in the former. Finally, variable-temperature 35Cl and 2H SSNMR experiments on a deuterium-exchanged sample of the API cimetidine hydrochloride monohydrate are used to monitor temperature-dependent influences on the spectra that may arise from motional influences on the 35Cl and 2H EFG tensors. From the 2H SSNMR spectra, we determine that the motions of water molecules are characterized by jump-like motions about their C2 rotational axes that occur on timescales that are unlikely to influence the 35Cl central-transition (+1/2 ↔︎ -1/2) powder patterns (this is confirmed by 35Cl SSNMR). Together, these methods show great promise for the future study of APIs in their bulk and dosage forms, especially variable hydrates in which crystallographic water content varies with external conditions such as humidity." @default.
- W4308498415 created "2022-11-12" @default.
- W4308498415 creator A5001265153 @default.
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- W4308498415 creator A5061748474 @default.
- W4308498415 date "2022-12-01" @default.
- W4308498415 modified "2023-10-15" @default.
- W4308498415 title "Hydrates of active pharmaceutical ingredients: A 35Cl and 2H solid-state NMR and DFT study" @default.
- W4308498415 cites W1549273133 @default.
- W4308498415 cites W1944192919 @default.
- W4308498415 cites W1964322295 @default.
- W4308498415 cites W1968812693 @default.
- W4308498415 cites W1969154303 @default.
- W4308498415 cites W1969796916 @default.
- W4308498415 cites W1970658246 @default.
- W4308498415 cites W1970670319 @default.
- W4308498415 cites W1973769848 @default.
- W4308498415 cites W1973907865 @default.
- W4308498415 cites W1979689758 @default.
- W4308498415 cites W1979828007 @default.
- W4308498415 cites W1989866597 @default.
- W4308498415 cites W1990805161 @default.
- W4308498415 cites W1991078975 @default.
- W4308498415 cites W1991149034 @default.
- W4308498415 cites W1995155671 @default.
- W4308498415 cites W2003480559 @default.
- W4308498415 cites W2005780348 @default.
- W4308498415 cites W2006612611 @default.
- W4308498415 cites W2016325227 @default.
- W4308498415 cites W2022536042 @default.
- W4308498415 cites W2023689411 @default.
- W4308498415 cites W2024903534 @default.
- W4308498415 cites W2026195773 @default.
- W4308498415 cites W2029569946 @default.
- W4308498415 cites W2033094535 @default.
- W4308498415 cites W2034087272 @default.
- W4308498415 cites W2036113194 @default.
- W4308498415 cites W2039035643 @default.
- W4308498415 cites W2041872703 @default.
- W4308498415 cites W2044591029 @default.
- W4308498415 cites W2047629889 @default.
- W4308498415 cites W2051894667 @default.
- W4308498415 cites W2054970202 @default.
- W4308498415 cites W2056088921 @default.
- W4308498415 cites W2057448579 @default.
- W4308498415 cites W2060554013 @default.
- W4308498415 cites W2060840615 @default.
- W4308498415 cites W2068787970 @default.
- W4308498415 cites W2069032040 @default.
- W4308498415 cites W2070668052 @default.
- W4308498415 cites W2072361154 @default.
- W4308498415 cites W2074023707 @default.
- W4308498415 cites W2076497837 @default.
- W4308498415 cites W2079006833 @default.
- W4308498415 cites W2081656744 @default.
- W4308498415 cites W2083150704 @default.
- W4308498415 cites W2086447064 @default.
- W4308498415 cites W2086565576 @default.
- W4308498415 cites W2087118673 @default.
- W4308498415 cites W2093644962 @default.
- W4308498415 cites W2100559108 @default.
- W4308498415 cites W2102701527 @default.
- W4308498415 cites W2107746113 @default.
- W4308498415 cites W2107846953 @default.
- W4308498415 cites W2114200644 @default.
- W4308498415 cites W2119068921 @default.
- W4308498415 cites W2120347291 @default.
- W4308498415 cites W2124946721 @default.
- W4308498415 cites W2125484471 @default.
- W4308498415 cites W2137068031 @default.
- W4308498415 cites W2150133463 @default.
- W4308498415 cites W2159421775 @default.
- W4308498415 cites W2159752439 @default.
- W4308498415 cites W2163491176 @default.
- W4308498415 cites W2165140657 @default.
- W4308498415 cites W2166678013 @default.
- W4308498415 cites W2269082606 @default.
- W4308498415 cites W2270916377 @default.
- W4308498415 cites W2274570135 @default.
- W4308498415 cites W2295335200 @default.
- W4308498415 cites W2317034418 @default.
- W4308498415 cites W2321397973 @default.
- W4308498415 cites W2322369438 @default.
- W4308498415 cites W2327680029 @default.
- W4308498415 cites W2469910116 @default.
- W4308498415 cites W2515226319 @default.
- W4308498415 cites W2536502624 @default.
- W4308498415 cites W2586301233 @default.
- W4308498415 cites W2596553096 @default.
- W4308498415 cites W2599801457 @default.
- W4308498415 cites W2611177892 @default.
- W4308498415 cites W2738258501 @default.
- W4308498415 cites W2754024965 @default.
- W4308498415 cites W2755228388 @default.
- W4308498415 cites W2780446390 @default.