C-Br...S halogen bonds in novel thiourea N-oxide cocrystals: analysis of energetic and QTAIM parameters.

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ID: 92514
2020
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Abstract
Cocrystals of thiourea with 4-nitropyridine N-oxide, CHNO·2CHNS, (I), and 3-bromopyridine N-oxide, CHBrNO·CHNS, (II), crystallize in the monoclinic space group P2/c. In the crystals, molecules of both components are linked by N-H...O hydrogen bonds, creating R(6) synthons. The bromine substituent of the N-oxide component in (II) is a centre for C-Br...S halogen bonding to the thiourea molecule. Computations based on quantum chemistry methods (quantum theory of atoms in molecules, QTAIM) and atoms in molecules (AIM) theory were performed for a more detailed description of the observed type of halogen-bonding interaction.
Reference Key
wzgardaraj2020cbrsacta Use this key to autocite in the manuscript while using SciMatic Manuscript Manager or Thesis Manager
Authors Wzgarda-Raj, Kinga;Rybarczyk-Pirek, Agnieszka J;Wojtulewski, Sławomir;Palusiak, Marcin;
Journal acta crystallographica section c, structural chemistry
Year 2020
DOI
10.1107/S2053229620000947
URL
Keywords
crystal structure hydrogen bonding DFT supramolecular chemistry thiourea halogen bonding qtaim weak interactions

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