ANALYSIS OF H-BONDING INTERACTIONS WITH HIRSHFELD SURFACES AND GEOMETRY-OPTIMIZED STRUCTURE OF THE DL-VALINIUM DIHYDROGEN PHOSPHATE.

The DL-Valinium dihydrogen phosphate [DVDHP] compound was characterized by Single crystal X-ray diffraction study to confirm the crystalline nature. The analysis carried out the strength and role of the hydrogen bonds and other intermolecular contacts in the crystal packing. The crystal structures, atomic charges and the related properties were also investigated by the density functional theory (DFT) and MP2 methods. The HOMO-LUMO energies show high band gap energy indicative of stability. Interestingly, another objective of this work is to investigate the effect of solvent on the NLO properties of the title molecule [ABSTRACT FROM AUTHOR]