Citation: WEI Jing, CHENG Wen-Dan. Nonlinear Optical Properties：Second Harmonic Generation for Aromatic Amino Acids[J]. Acta Physico-Chimica Sinica, ;2013, 29(10): 2215-2220. doi: 10.3866/PKU.WHXB201308141 shu

Nonlinear Optical Properties：Second Harmonic Generation for Aromatic Amino Acids

WEI Jing ,
CHENG Wen-Dan

1.
Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences, Fuzhou 350002, P. R. China; University of Chinese Academy of Sciences, Beijing 100049, P. R. China

Received Date: 26 April 2013
Available Online: 14 August 2013
Fund Project: 国家自然科学基金(21173225, 21101156) (21173225, 21101156)

The geometrical structures of a series of neutral, protonated, and deprotonated aromatic amino acids (Phe, [Phe―H]^-, PheH⁺, Tyr, [Tyr―H]^-, TyrH⁺, Trp, [Trp―H]^-, and TrpH⁺) were optimized using density functional theory (DFT)-B3LYP with a 6-31G^* basis set. Based on the optimized structures, the excited state properties were studied using time-dependent DFT at the B3LYP/6-31G^* level. We calculated the second-order polarizabilities for second harmonic generation with the sum-over-states method. We examined the origins of the nonlinear optical responses and determined the cause for the variation in the second-order polarizabilities. Our calculations show that the second-order polarizabilities for protonated, and deprotonated aromatic amino acids are much higher than those for the neutral aromatic amino acids, with the order Phe < PheH⁺ < [Phe―H]^- and Tyr < TyrH⁺ < [Tyr―H]^-. By analyzing their electronic origins, we find that charge transitions in the side chains (benzene, phenol, and indole) make the main contributions to the second-order polarizability for neutral aromatic amino acids. For protonated and deprotonated aromatic amino acids, π→π^* charge transfers within indole rings, and charge transfers within amino groups and the carboxyl groups attached to alpha-carbon atoms make almost identical contributions to the second-order polarizability.
- Aromatic amino acid,
- Second-order polarizability,
- Protonated and deprotonated molecules,
- Density functional theory,
- Sum-over-states method
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