Abstract
Energy calculations have been performed on a series of ten molecules of linear furanocoumarin derivatives to obtain the total stabilization energy i.e. lattice energy of the crystal and also the energy of neighbouring molecular pairs participating in the stabilization of the crystal. The total stabilization energy (lattice energy) lies in the range -16 to -40 kcal mol -1 . Analysis of the energetics of the neighbouring molecular pairs in these structures shows the presence of different intermolecular interactions participating in the crystal packing. In addition to the significance of coulombic nature of bifurcated C-H…O hydrogen bonds, the stabilizing role of π…π stacking interactions has been realized in these structures. A careful observation of energetics of different molecular pairs involving C-H…O hydrogen bond reveals that motifs involving C(sp 2 )-H…O hydrogen bonds are more stabilized than those of C(sp 3 )-H…O.
Sign-in/Register to access full text options 
Free) 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a call
