Abstract
The terahertz (THz) absorptions of maleic hydrazide polymorphs (MH2 and MH3) have been measured utilizing terahertz time-domain spectroscopy (THz-TDS). MH2 and MH3 have displayed totally different THz absorption features compared to their basically identical infrared spectral peaks. Experimental THz spectrum of MH2 showed six distinct absorption features while MH3 demonstrated five characteristic absorption peaks in the range of 10–160 cm−1. Spectral interpretation has been carried out in the framework of density functional theory (DFT) using periodic unit cell models. The simulation yields a good quality with respect to the measured features. Further analysis into the mode of vibration showed that the low-frequency THz spectral features (<112 cm−1) are contributed by intermolecular interactions mediated by in-plane/out-of-plane collective vibrations. The varied intermolecular interactions and crystal habits are the primarily reason for the THz spectral differences of MH2 and MH3.
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MA Y, HUANG H, HAO S, et al. Insights into the water status in hydrous minerals using terahertz time-domain spectroscopy[J]. Scientific reports, 2019, 9(1): 9265.
TENG Y. 120 GHz on-chip multi-mode wideband dielectric resonator antennas for THz applications[J]. Optoelectronics letters, 2020, 16(3): 166–170.
PECCIANTI M, FASTAMPA R, CONTE A M, et al. Terahertz absorption by cellulose: application to ancient paper artifacts[J]. Physical review applied, 2017, 7(6): 064019.
SHEN Y C, YANG X Y, ZHANG Z J. Broadband terahertz time-domain spectroscopy and fast FMCW imaging: principle and applications[J]. Chinese physics B, 2020, 29(7): 078705.
ZHU Z, BIAN Y, ZHANG X, et al. Terahertz spectroscopy of temperature-induced transformation between glutamic acid, pyroglutamic acid and racemic pyroglutamic acid[J]. Spectrochimica acta part A: molecular and biomolecular spectroscopy, 2022, 275: 121150.
BIAN Y, ZHANG X, ZHU Z, et al. Vibrational modes optimization and terahertz time-domain spectroscopy of L-Lysine and L-Lysine hydrate[J]. Journal of molecular structure, 2021, 1232: 129952.
WANG P, ZHAO J, ZHANG Y, et al. The fingerprints of nifedipine/isonicotinamide cocrystal polymorph studied by terahertz time-domain spectroscopy[J]. International journal of pharmaceutics, 2022, 620: 121759.
DAVIS M P, KORTER T M. Low-frequency vibrational spectroscopy and quantum mechanical simulations of the crystalline polymorphs of the antiviral drug ribavirin[J]. Molecular pharmaceutics, 2022, 19(9): 3385–3393.
ZHENG Z P, LI A D, LI C Y, et al. Terahertz time-domain spectral study of paracetamol[J]. Spectroscopy and spectral analysis, 2021, 41(12): 3660–3664.
ZHANG B, LI S, WANG C, et al. Terahertz spectroscopic investigation of gallic acid and its monohydrate[J]. Spectrochimica acta part A: molecular and biomolecular spectroscopy, 2018, 190: 40–46.
CRADWICK P D. On the calculation of one-dimensional X-ray scattering from interstratified material[J]. Clay minerals, 1975, 10(5): 347–356.
CRADWICK P D. Crystal structure of the growth inhibitor, ‘maleic hydrazide’ (1, 2-dihydropyridazine-3, 6-dione)[J]. Journal of the chemical society, perkin transactions 2, 1976, (12): 1386–1389.
KATRUSIAK A. A new polymorph of maleic hydrazide[J]. Acta crystallographica section C: crystal structure communications, 1993, 49(1): 36–39.
KATRUSIAK A. IPolymorphism of maleic hydrazide. [J]. Acta crystallographica section B: structural science, 2001, 57(5): 697–704.
HOFMANN H J, CIMIRAGLIA R, TOMASI J, et al. Structure and tautomerism of maleic hydrazide[J]. Journal of molecular structure: theochem, 1991, 227: 321–326.
MORZYK-OCIEPA B. X-ray crystal structure and vibrational spectra of hydrazides and |their metal complexes. Part I. Catena-poly [di-μ-aqua-(μ-maleic hydrazidato-O) sodium] hydrate[J]. Journal of molecular structure, 2007, 833(1–3): 121–132.
QU F, PAN Y, LIN L, et al. Experimental and theoretical study on terahertz absorption characteristics and spectral de-noising of three plant growth regulators[J]. Journal of infrared, millimeter, and terahertz waves, 2018, 39(10): 1015–1027.
ZHENG Z P, LI A D, DONG J, et al. Terahertz spectroscopic investigation of maleic hydrazide polymorphs[J]. Spectroscopy and spectral analysis, 2022, 42(04): 1104–1108.
PERDEW J P, BURKE K, ERNZERH M. Generalized gradient approximation made simple[J]. Physical review letters, 1996, 77(18): 3865.
TROULLIER N, MARTINS J L. Efficient pseudopotentials for plane-wave calculations[J]. Physical review B, 1991, 43(3): 1993.
TAKAHASHI M, OKAMURA N, FAN X, et al. Temperature dependence in the terahertz spectrum of nicotinamide: anharmonicity and hydrogen-bonded network[J]. The journal of physical chemistry A, 2017, 121(13): 2558–2564.
STEINER T. The hydrogen bond in the solid state[J]. Angewandte chemie international edition, 2002, 41(1): 48–76.
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This work has been supported by the National Natural Science Foundation for Young Scientists of China (No.11604263).
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Zheng, Z., Zhao, S., Liu, Y. et al. Discrimination of maleic hydrazide polymorphs using terahertz spectroscopy and density functional theory. Optoelectron. Lett. 19, 493–497 (2023). https://doi.org/10.1007/s11801-023-2205-z
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DOI: https://doi.org/10.1007/s11801-023-2205-z