Prasad Kintali Manohor, Srinivasan P
Crystal Research Laboratory, National Institute of Technology Silchar, Silchar, India.
Sci Rep. 2024 Oct 8;14(1):23409. doi: 10.1038/s41598-024-73842-6.
The fascinating electronic applications attracted researchers to explore the field of nonlinear optical (NLO) materials. The slow evaporation of solvent technique (SEST) was employed to grow the 2-cyanopyridinium perchlorate (2-CPPC) NLO single crystals. The cell parameters of the grown 2-CPPC crystal are confirmed by the single crystal X-ray diffraction (SCXRD) study. The powder X-ray diffraction studies confirm the crystallinity of 2-CPPC crystals, and the peaks were indexed. The computation for the geometry optimization, HOMO-LUMO energy gap, global reactivity parameters, natural bond orbital (NBO) analysis, polarizability, and hyperpolarizability of the 2-CPPC molecule was done using B3LYP (6-311G basis set) functional of DFT method. The experimental FTIR and UV-Vis results of the 2-CPPC compound were compared with the simulated results. The second harmonic generation (SHG) study for the 2-CPPC crystal was employed using Kurtz-Perry powder technique. Single beam Z-scan technique using He-Ne laser is used to study the third-order NLO properties.
引人入胜的电子应用吸引了研究人员探索非线性光学（NLO）材料领域。采用溶剂缓慢蒸发技术（SEST）生长高氯酸2-氰基吡啶鎓（2-CPPC）NLO单晶。通过单晶X射线衍射（SCXRD）研究确定了生长的2-CPPC晶体的晶胞参数。粉末X射线衍射研究证实了2-CPPC晶体的结晶性，并对峰进行了指标化。使用密度泛函理论（DFT）方法的B3LYP（6-311G基组）泛函对2-CPPC分子进行了几何优化、HOMO-LUMO能隙、全局反应性参数、自然键轨道（NBO）分析、极化率和超极化率的计算。将2-CPPC化合物的实验傅里叶变换红外光谱（FTIR）和紫外可见光谱（UV-Vis）结果与模拟结果进行了比较。采用库尔茨-佩里粉末技术对2-CPPC晶体进行了二次谐波产生（SHG）研究。使用氦氖激光的单光束Z扫描技术用于研究三阶NLO性质。
