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• W2892683640 abstract "Abstract In the course of screening for novel crystalline forms of antiviral drug nevirapine, co-crystallization of the latter with molecular iodine was attempted. This resulted in the formation of a hydrate salt form composed of the protonated nevirapinium cation and pentaiodide anion. In the X-ray structure of NVP H + I 5 − ·H 2 O, halogen and hydrogen bonding interactions were identified and studied by DFT calculations and topological analysis of the electron density distribution within the framework of QTAIM method at the B3LYP/DZP-DKH and M06/DZP-DKH levels of theory. Estimated energies of these contacts are 1.3–9.4 kcal/mol." @default.
• W2892683640 created "2018-10-05" @default.
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• W2892683640 date "2018-09-27" @default.
• W2892683640 modified "2023-09-26" @default.
• W2892683640 title "Non-covalent interactions observed in nevirapinium pentaiodide hydrate which include the rare I4–I−···O=C halogen bonding" @default.
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• W2892683640 doi "https://doi.org/10.1515/zkri-2018-2081" @default.
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