01627nas a2200193   4500008004100000022001400041245012100055210006900176260007100245300001400316490000700330520084000337100002801177700002401205700002501229700002501254700002401279856013001303       2011                        eng d  a1528-748300aHalogen bonding in 2,5-dichloro-1,4-benzoquinone: insights from experimental and theoretical charge density analysis0 aHalogen bonding in 25dichloro14benzoquinone insights from experi  a1155 16TH ST, NW, WASHINGTON, DC 20036 USAbAMER CHEMICAL SOCcMAY  a1855-18620 v113 a<p>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 center dot center dot center dot 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 center dot center dot center dot O=C halogen bond in crystalline lattice.</p>1 aHathwar, Venkatesha, R.1 aGonnade, Rajesh, G.1 aMunshi, Parthapratim1 aBhadbhade, Mohan, M.1 aRow, Tayur, N. Guru  uhttps://library.ncl.res.in/content/halogen-bonding-25-dichloro-14-benzoquinone-insights-experimental-and-theoretical-charge-0