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Combined Diffraction and DFT calculations of halogen bonded co-crystal monolayers

DOI: 10.1021/la402910a DOI Help
PMID: 24215390 PMID Help

Authors: Stuart Clarke (University of Cambridge) , Marco Sacchi (University of Cambridge) , Adam Brewer (University of Cambridge) , Stephen J. Jenkins (University of Cambridge) , Julia Parker (Diamond Light Source) , Tomislav Friscic (University of Cambridge)
Co-authored by industrial partner: No

Type: Journal Paper
Journal: Langmuir , VOL 29 (48) , PAGES 14903-14911

State: Published (Approved)
Published: November 2013
Diamond Proposal Number(s): 6511

Open Access Open Access

Abstract: This work describes the combined use of synchrotron X-ray diffraction and density functional theory (DFT) calculations to understand the cocrystal formation or phase separation in 2D monolayers capable of halogen bonding. The solid monolayer structure of 1,4-diiodobenzene (DIB) has been determined by X-ray synchrotron diffraction. The mixing behavior of DIB with 4,4Œ- bipyridyl (BPY) has also been studied and interestingly is found to phase-separate rather than form a cocrystal, as observed in the bulk.

Subject Areas: Chemistry

Instruments: I11-High Resolution Powder Diffraction