Single crystals of Diglycine Picrate (DGLP) were grown by slow evaporation technique and the vibrational spectral analysis is carried out using FT Raman and FT-IR spectroscopy, supported by Density Functional Theoretical (DFT) computations to derive equilibrium geometry, vibrational wavenumbers and first hyperpolarizability. The vibrational spectra confirm the existence of NH3(+) in DGLP. The influence of Twisted Intramolecular Charge Transfer (TICT) caused by the strong ionic ground state hydrogen bonding between charged species making DGLP crystal to have the non-centrosymmetric structure has been discussed. The Natural Bond Orbital (NBO) analysis confirms the occurrence of strong intermolecular N-H⋯O hydrogen bond. The HOMO-LUMO energy gap and the first order hyperpolarizability were calculated and it supports the nonlinear optical activity of the Diglycine Picrate crystal.
- Klíčová slova
- DGLP, FT-IR, FT-Raman, ICT, NBO,
- MeSH
- elektrony * MeSH
- krystalizace MeSH
- molekulární konformace MeSH
- nelineární dynamika * MeSH
- optické jevy * MeSH
- pikráty chemie MeSH
- Ramanova spektroskopie * MeSH
- spektroskopie infračervená s Fourierovou transformací MeSH
- vibrace * MeSH
- vodíková vazba MeSH
- Publikační typ
- časopisecké články MeSH
- práce podpořená grantem MeSH
- Názvy látek
- picric acid MeSH Prohlížeč
- pikráty MeSH
