Twisted intramolecular charge transfer and its contribution to the NLO activity of Diglycine Picrate: a vibrational spectroscopic study
Language English Country England, Great Britain Media print-electronic
Document type Journal Article, Research Support, Non-U.S. Gov't
PubMed
25137250
DOI
10.1016/j.saa.2014.07.043
PII: S1386-1425(14)01124-X
Knihovny.cz E-resources
- Keywords
- DGLP, FT-IR, FT-Raman, ICT, NBO,
- MeSH
- Electrons * MeSH
- Crystallization MeSH
- Molecular Conformation MeSH
- Nonlinear Dynamics * MeSH
- Optical Phenomena * MeSH
- Picrates chemistry MeSH
- Spectrum Analysis, Raman * MeSH
- Spectroscopy, Fourier Transform Infrared MeSH
- Vibration * MeSH
- Hydrogen Bonding MeSH
- Publication type
- Journal Article MeSH
- Research Support, Non-U.S. Gov't MeSH
- Names of Substances
- picric acid MeSH Browser
- Picrates MeSH
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.
Christian College Kattakada Trivandrum India
Department of Physics Bishop Moore College Mavelikara Alappuzha 690110 Kerala India
Department of Physics Government Arts College for Women Pudukottai India
Department of Physics Women's Christian College Nagercoil 629001 India
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