Abstract
Two nitro substituted ethyl (2E)-2-cyano-3-phenylprop-2-enoate with molecular formula C12H10N2O4 have been synthesized and characterized by single-crystal X-ray diffraction. These two structures assemble via weak C–H···O=C/O (nitro group), C–H···N, and π–π intermolecular interactions which contribute towards the stability of the crystal packing. The lattice energies have been calculated using the PIXEL approach. Furthermore, high level DFT + Disp calculations for comparison with the pairing energies obtained from PIXEL method have been performed. An analysis of Hirshfeld surfaces and fingerprint plots facilitates a comparison of intermolecular interactions, which are the key elements in building different supramolecular architectures. The manuscript highlights the evaluation of molecular conformation and crystal packing in two nitro derivatives of ethyl (2E)-2-cyano-3-phenylprop-2-enoate. 1. Molecular conformation in the solid state and compared with that in the gas phase. 2. Vibrational frequency calculations using TURBOMOLE. 3. Lattice Energy calculations using PIXEL. 4. Hirshfeld surface analysis to investigate intermolecular calculations.
Published Version
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