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

被引：10

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.

引用

页数：9

共 41 条

[31] Synthesis, growth, spectral and computational studies on aminomethylpyridinium trichloroacetate single crystal [J].

Rajeswari, N. ;

Santhakumari, R. ;

Mugeshini, S. ;

Chandrika, D. ;

Sagadevan, Suresh .

CHINESE JOURNAL OF PHYSICS, 2021, 73 :746-755

[32] 3,5-difluorobenzonitrile: ab initio calculations, FTIR and Raman spectra [J].

Rastogi, VK ;

Palafox, MA ;

Tanwar, RP ;

Mittal, L .

SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, 2002, 58 (09) :1987-2004

[33] Spectroscopic investigation of 4-nitro-3-(trifluoromethyl)aniline, NBO analysis with 4-nitro-3-(trichloromethyl)aniline and 4-nitro-3-(tribromomethyl)aniline [J].

Saravanan, S. ;

Balachandran, V. ;

Viswanathan, K. .

SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, 2014, 121 :685-697

[34] Structural characterization and DFT study of a new optical crystal: 2-amino-3-methylpyridinium-3,5-dinitrobenzoate [J].

Sathya, K. ;

Dhamodharan, P. ;

Dhandapani, M. .

OPTICS AND LASER TECHNOLOGY, 2018, 101 :328-340

[35]

Sathyanarayana D.N., 2004, Vibrational Spectroscopy: Theory And Applications

[36] Pyridine 1:1 adducts of urea (Z′=1) and thiourea (Z′=8) [J].

Strey, Mark ;

Jones, Peter G. .

ACTA CRYSTALLOGRAPHICA SECTION C-STRUCTURAL CHEMISTRY, 2018, 74 :406-+

[37] Growth, NBO, and vibrational studies combined with intramolecular hydrogen bond interaction of L-Valine lead (II) nitrate complex: DFT [J].

Usha, C. ;

Santhakumari, R. ;

Jayasree, R. ;

Bhuvaneswari, M. ;

Sagadevan, Suresh .

JOURNAL OF MOLECULAR STRUCTURE, 2022, 1249

[38] Synthesis, growth, crystal structure, vibrational, DFT and HOMO, LUMO analysis on protonated molecule-4-aminopyridinium nicotinate [J].

Vasanthakumari, R. ;

Nirmala, W. ;

Sagadevan, Suresh ;

Mugeshini, S. ;

Rajeswari, N. ;

Balu, Ranjith ;

Santhakumari, R. .

JOURNAL OF MOLECULAR STRUCTURE, 2021, 1239

[39] Hydrogen-Bonded Organic Frameworks as a Tunable Platform for Functional Materials [J].

Wang, Bin ;

Lin, Rui-Biao ;

Zhang, Zhangjing ;

Xiang, Shengchang ;

Chen, Banglin .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2020, 142 (34) :14399-14416

[40]

Wolff S.K., 2012, CrystalExplorer Version 3.1

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