A structural comparative study of charge transfer compounds: Synthesis, crystal structure, IR, Raman-spectroscopy, DFT computation and hirshfeld surface analysis
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Date
2019-04-24
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Abstract
The present work focuses on the crystal structure analysis, vibrational spectroscopy investigation and
DFT calculation. Two new charge transfer compounds; bis (creatininium) fumarate fumaric acid (I) and
creatininium 3,5-dicarboxybenzoate monohydrate (II), have been synthesized, their Raman and IR
modes of vibrations have been assigned and their crystal structures have been studied by means of single
crystal X-ray diffraction. Complementary Hirshfeld surface analysis were carried out to investigate and
quantify the contributions of the different intermolecular interactions within the crystal. This analysis
revels that the main contributions in both compounds are provided by the O/H and H/H interactions
that represent ~70 (for I) and ~75% (for II) of the total contributions to the Hirshfeld surface. The results
of the theoretically predicted structural parameters and vibrational frequencies are in good agreements
with the experimental investigations. These results show that both compounds exhibit similar features,
however the energy gap between EHOMO and ELUMO obtained from the molecular orbital analysis indicates that compound (I) is characterized by a molecular structural more favourable for charge transfer.