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  • Chem Sci Trans., 2015, 4(2),  pp 419-437  

    DOI:10.7598/cst2015.1015

    Research Article

    Quantitative Insights into Energy Contribution of Weak Intermolecular Interactions in Angular Furanocoumarin Derivatives

  • AHSAN ELAHI and RAJNI KANT*
  • Department of Physics & Electronics, University of Jammu, Jammu Tawi -180 006, India
  • Abstract

    Crystal packing of seven derivatives of angular furanocoumarin derivatives obtained from CSD search is presented in the form of systematic analysis of interaction energies between neighbouring molecular pairs in the crystal rather than in terms of interaction between atoms in neighbouring molecules. Lattice energy of all the compounds and intermolecular energies of neighbouring molecular pairs partitioned into coulombic, polarization, dispersion and repulsion contributions are calculated by PIXEL-semiclassical density sums (SCDS) method. It has been found that aromatic ring stacking (π π) contribute more to the cohesive energy of the crystals. Weak intermolecular C-HO and C-H (π hydrogen bonds also make significant contributions towards the stabilization of the structure

    Keywords

    Furanocoumarin, PIXEL, Hydrogen bonding, Intermolecular interactions, Lattice energy

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