C-Br...S halogen bonds in novel thiourea N-oxide cocrystals: analysis of energetic and QTAIM parameters.
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.
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92514
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92514
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10.1107/S2053229620000947
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Scimatic Chain (ID: 481)
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