Abstract

The study of nature of intermolecular interactions and their control is extremely important in the area of crystal engineering, in order to
design a new material of desirable properties and also for crystal structure prediction. A better understanding of these interactions and their
influence on the crystal packing can be obtained by evaluating the energetics associated with these interactions. In this regard, we have
identified from the literature a series of coumarin-3-carboxylate derivatives and extracted molecular pairs from the crystal packing
providing maximum stability to the crystal structure. The lattice energy of all the compouds have been calculated by using PIXELC module
in Coulomb-London-Pauli (CLP) package and is partitioned into corresponding coulombic, polarization, dispersion and repulsion
contributions. It is found that the weak intermolecular interactions like C-H…O, π…π and C-H…π play an important role in the
stabilization of the crystal packing.

Key words: coumarin3-carboxylate; lattice energy; intermolecular interactions; PIXEL.