Crystal Growth, Optical, Thermal, DFT and Z-Scan Studies of Imidazolium Hydrogen Fumarate Crystal for Nonlinear Optical Applications

被引：0
|
作者：
Chinnakannu, Elavarasi [1 ]
Sankar, Mugundan [1 ]
Chandran, Senthilkumar [2 ]
Thamotharan, Keerthivasan [3 ]
Manickam, Srinivasan [3 ]
机构：
[1] Sri Vijay Vidyalaya Coll Arts & Sci, PG & Res Dept Phys, Dharmapuri 636807, Tamil Nadu, India
[2] Govt Arts & Sci Coll, Dept Phys, Hosur 635110, Tamil Nadu, India
[3] SSN Coll Engn, Ctr Crystal Growth, Dept Phys, Kalavakkam 603110, Tamil Nadu, India
来源：
CRYSTAL RESEARCH AND TECHNOLOGY | 2024年 / 59卷 / 05期
关键词：
intermolecular interaction; nonlinear susceptibility; organic crystal; photoluminescence; thermal analysis; DENSITY-FUNCTIONAL THEORY; HIRSHFELD SURFACE; AB-INITIO; MOLECULAR-STRUCTURES; ELECTRONIC-STRUCTURE; SINGLE-CRYSTAL; INDUCED DAMAGE; HOMO-LUMO; DERIVATIVES; ENERGIES;
D O I：
10.1002/crat.202300229
中图分类号：
O7 [晶体学];
学科分类号：
0702 ; 070205 ; 0703 ; 080501 ;
摘要：
Organic imidazolium hydrogen fumarate (IHF) crystals are grown using the slow evaporation method. The IHF has triclinic crystal structure. The 1H NMR spectrum has five chemical shifts for the IHF crystal. The band at 3155 cm-1 in IR occurs due to the presence of OH stretching vibration of the IHF molecule. The bandgap value of the IHF crystal is determined to be 4.6 eV. The intense violet emission band is noted at 361 nm. The IHF crystal has thermal stability value of 179 degrees C. Hirshfeld surface is used to find out the different intermolecular interactions of the IHF crystal. The HOMO-LUMO energy gap is determined to be 4.70 eV. The hydrogen atoms have positive potential in the MEP analysis. The high stabilization energy of 56.81 kcal mol-1 is noticed for pi*(C1N7) -> pi*(C2C3) interaction. The third-order NLO susceptibility (chi(3)) of the IHF is 2.08934 x 10-9 esu. Optimized geometry, bandgap and its molecular electrostatic potential (MEP) of imidazolium hydrogen oxalate (IHO) crystal. image
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页数：14
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