%0 DATA
%A Venkatesha R., Hathwar
%A Rajesh G., Gonnade
%A Parthapratim, Munshi
%A Mohan M., Bhadbhade
%A Tayur, N. Guru Row
%D 2011
%T Halogen Bonding in 2,5-Dichloro-1,4-benzoquinone: Insights from Experimental and Theoretical Charge Density Analysis
%U https://acs.figshare.com/articles/Halogen_Bonding_in_2_5_Dichloro_1_4_benzoquinone_Insights_from_Experimental_and_Theoretical_Charge_Density_Analysis/2657008
%R 10.1021/cg2000415.s001
%2 https://ndownloader.figshare.com/files/4314850
%K charge density analysis
%K 3LYP
%K 90 K
%K Theoretical Charge Density AnalysisExperimental charge density distribution
%K deformation density features
%K Halogen Bonding
%K quantum calculations
%K nature
%K topological values
%K halogen bond
%K Hirshfeld surface analysis
%X 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···OC 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···OC halogen bond in crystalline lattice.