A comparative study of key properties of glycine glycinium picrate (GGP) and glycinium picrate (GP): A combined experimental and quantum chemical approach

Journal of Saudi Chemical Society

Shabbir Muhammad¹  S. AlFaify¹  I.S. Yahia¹  M. Ajmal Khan¹  Mohd. Shkir¹  Igor Bdikin²  Abdullah G. Al-Sehemi³  Ahmad Irfan³  Budhendra Singh⁴ 

[1] Department of Physics, College of Science, King Khalid University, Abha 61413, P.O. Box 9004, Saudi Arabia;National Research University of Electronic Technology, “MIET” Bld. 1, Shokin Square, 124498, Moscow, Russia;Research Center for Advanced Materials Science (RCAMS), King Khalid University, Abha 61413, P.O. Box 9004, Saudi Arabia;TEMA-NRD, Mechanical Engineering Department and Aveiro Institute of Nanotechnology (AIN), University of Aveiro, 3810-193 Aveiro, Portugal;

关键词: Crystal growth;    Nanoindentation;    Hardness measurement;    Photophysical properties;    Density functional theory;   

DOI  :  10.1016/j.jscs.2016.05.003

来源: DOAJ

【 摘 要 】

Using experimental and computational techniques, a comparative study of electro-optical properties for glycine glycinium picrate (GGP) and glycinium picrate (GP) compounds has been performed. The single crystal of GGP has been grown using slow evaporation technique that was further subjected to experimental characterization of its electro-optical properties. The good optical transparency and mechanical strength at micro level was confirmed from optical and nanoindentation measurements using the Oliver–Pharr method of the grown single crystals. Differential scanning calorimetric (DSC) analysis was done to probe the thermal stability of the grown single crystals. Using the density functional theory (DFT) methods, we have not only investigated the GGP but also proposed GP molecule. Additionally, we have shed light on the molecular geometries, infrared and Raman spectra, linear and nonlinear optical properties of both GGP and GP at molecular level. The time dependent DFT (TD-DFT) approach was adopted to calculate the excitation energies of the molecules in different phases including gas, water, acetone, cyclohexane and chloroform as well. For GGP, its wavelength of maximum absorption is calculated to be ∼390 nm at B3LYP/6-31G∗ level of theory. The calculated amplitudes of first hyperpolarizability (βtot) for GGP and GP are found to be 712 and 970 a. u., respectively, which are about 16 and 23 times larger than that of the urea molecule (a prototype NLO molecule). Thus the present study not only brings to limelight the optical and nonlinear optical properties of GGP but also sheds light on the possible potential of GP as new NLO molecule.

【 授权许可】

Unknown