Growth, spectroscopic and Hirshfeld surface analysis on pyridine urea single crystal

被引：9
|
作者：
Amudha, G. [1 ,2 ]
Santhakumari, R. [1 ,2 ]
Chandrika, D. [1 ,2 ]
Mugeshini, S. [1 ,2 ]
Rajeswari, N. [1 ,2 ]
Sagadevan, Suresh [3 ]
机构：
[1] Govt Arts Coll Women Autonomous, Dept Phys, Pudukkottai 622001, Tamil Nadu, India
[2] Bharathidasan Univ, Tiruchirappalli 620024, Tamil Nadu, India
[3] Univ Malaya, Nanotechnol & Catalysis Res Ctr, Kuala Lumpur 50603, Malaysia
来源：
JOURNAL OF MOLECULAR STRUCTURE | 2022年 / 1257卷
关键词：
Pyridine urea; X-ray diffraction; Thermal analysis; DFT; NBO; Hirshfeld surface analysis; DFT;
D O I：
10.1016/j.molstruc.2022.132606
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
Organic single crystal pyridine urea (PYUA) was synthesized using the slow evaporation solution growth method at room temperature. Structural characteristics of the crystal were studied through crystal X-ray diffraction, Fourier transform infrared (FT-IR), and UV-vis-NIR spectral analyses. The thermogravimetric analysis (TGA) and differential thermal analysis (DTA) techniques was used to investigate the thermal stability of the PYUA crystal. The Vickers hardness study confirmed the PYUA as a soft crystal constructed by H-bonds and pi...pi interactions of average strength. The DFT calculations with the B3LYP method and Gaussian 09 software were used to perform computational analyses in a gaseous state. Hirshfeld investigations reveal H-H interactions demonstrating the largest contribution in the molecular packing. (C) 2022 Elsevier B.V. All rights reserved.
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页数：9
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