The molecular structure, geometry, stability, thermal and fundamental modes of vibration of glycine dimer by DFT methods

- Glycine dimer a new NLO crystal was grown by slow evaporation method.
- The formation of dimer in glycine through hydrogen bonding.
- Glycine dimer exhibits second order NLO susceptibility, due to intermolecular charge transfer.
- Fundamental modes of vibration of glycine dimer studied using FTIR spectrum.
- There is a good agreement between DFT calculated values with experimental data.
- The glycine dimer crystal structure confirmer by conformational analysis.