Get all the updates for this publication
Articles
Halogen bonding in 2,5-dichloro-1,4-benzoquinone: Insights from experimental and theoretical charge density analysisPublished in
2011
DOI: 10.1021/cg2000415
Volume: 11
Issue: 5
Pages: 1855 - 1862
Experimental charge density distribution in 2, 5-dichloro-1, 4-benzoquinone has been carried out using high resolution X-ray diffraction data at 90 K to quantitatively evaluate the nature of C-Cl · · · O=C halogen bond in molecular crystals. Additionally, the halogen bond is studied from geometrical point of view and the same has been visualized using Hirshfeld surface analysis. The obtained results from experimental charge density analysis are compared with periodic quantum calculations using B3LYP 6-31G(d,p) level of theory. The topological values at bond critical point, three-dimensional static deformation density features and electrostatic potential isosurfaces unequivocally establish the attractive nature of C-Cl · · · O = C halogen bond in crystalline lattice. © 2011 American Chemical Society.
Preprint Version
Content may be subject to copyright.This document is the unedited Author’s version of a Submitted Work that was subsequently accepted for publication in Cry... ...This document is the unedited Author’s version of a Submitted Work that was subsequently accepted for publication in Crystal Growth & Design, copyright © American Chemical Society after peer review. To access the final edited and published work see https://doi.org/10.1021/cg2000415
About the journal
Published in
Open Access
Impact factor
N/AAuthors (1)
Parthapratim Munshi- Unusual anisotropic thermal expansions with reversible axial switching and record-wide thermal hysteresis in single-component purely organic molecular crystals
- Electron density based analysis of N-H⋯OC hydrogen bonds and electrostatic interaction energies in high-resolution secondary protein structures: Insights from quantum crystallographic approaches
- Structure-Property Relationship in an Organic Semiconductor: Insights from Energy Frameworks, Charge Density Analysis, and Diode Devices
- Topology of electron density and electrostatic potential of HIV reverse transcriptase inhibitor zidovudine from high resolution X-ray diffraction and charge density analysis
