Density functional theory studies on molecular structure and vibrational spectra of NLO crystal L-phenylalanine phenylalanium nitrate for THz application

作者：Amalanathan M; Joe I Hubert^*; Rastogi V K

来源：Journal of Molecular Structure, 2011, 1006(1-3): 513-526.

DOI：10.1016/j.molstruc.2011.09.060

• Molecular structure
• Vibrational spectra
• NBO
• Intramolecular charge transfer
• Hyperpolarizability
• Terahertz spectrum

Molecular structure, FT-IR and Raman spectra of L-phenylalanine phenylalanium nitrate have been investigated using density functional theory calculation. The polarizability and hyperpolarizability value of the crystal is also calculated. Natural bond orbital analysis confirms the presence of intramolecular charge transfer and the hydrogen bonding interaction. Simultaneous activation of ring C-C stretching modes shows the non-centrosymmetric symmetry. Terahertz time-domain spectroscopy has been used to detect the absorption spectra in the frequency range from 0.05 to 1.3 THz. Theoretically predicted beta value exhibits the high nonlinear optical activity.

• 出版日期2011-12-14