PG & Research Department of Physics, Government Arts College, Ariyalur 621713, India.
Department of Physics and Nanotechnology, SRM Institute of Science and Technology (formerly known as SRM University), Kattankulathur, 603203, India.
Spectrochim Acta A Mol Biomol Spectrosc. 2019 Apr 5;212:61-70. doi: 10.1016/j.saa.2018.12.037. Epub 2018 Dec 21.
The solution grown structure 4-hydroxy L-proline cadmium chloride (4HLPCC) single crystal has been done by means of X-ray diffraction method. The computational quantum mechanical modelling method was performed with B3LYP level and LanL2DZ basis set to determine optimized geometry, dipolar moment, linear polarizability, first order hyperpolarizability, atomic charges of various atoms, thermodynamic parameters, HOMO-LUMO energy gap and vibrational frequencies of 4HLPCC. The vibrational frequencies of 4HLPCC were observed experimentally through FTIR and FT-RAMAN analyses and compared with theoretical frequencies. The electric properties were detected by dielectric studies. The frequency doubling of the grown crystal was made with Kurtz-Perry powder technique.
采用 X 射线衍射法生长了 4-羟基 L-脯氨酸氯化镉（4HLPCC）单晶。采用 B3LYP 水平和 LanL2DZ 基组进行了计算量子力学建模方法，以确定 4HLPCC 的优化几何形状、偶极矩、线性极化率、一阶超极化率、各原子的原子电荷、热力学参数、HOMO-LUMO 能隙和振动频率。通过 FTIR 和 FT-RAMAN 分析实验观察了 4HLPCC 的振动频率，并与理论频率进行了比较。介电研究检测了电性能。利用 Kurtz-Perry 粉末技术对生长晶体进行了倍频。
