Non-covalent interactions observed in nevirapinium pentaiodide hydrate which include the rare I4-I-···O=C halogen bonding

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4 Citations (Scopus)

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 NVPH+I5 -·H2O, 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.

Original languageEnglish
Pages (from-to)101-108
JournalZeitschrift fur Kristallographie - Crystalline Materials
Volume234
Issue number2
Early online date27 Sep 2018
DOIs
Publication statusPublished - Feb 2019

Scopus subject areas

  • Materials Science(all)
  • Condensed Matter Physics
  • Inorganic Chemistry

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